============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 16 1.000 11.542 22.881 -13.533 -99.200 -91.000 PHE 39 1.000 3.424 40.269 -5.858 -99.200 -91.000 PHE 40 1.000 5.804 34.450 -12.568 -99.200 -91.000 TYR 41 0.840 -0.445 32.367 -6.860 -99.200 -91.000 HIS 45 0.900 4.915 23.928 -8.030 -99.200 -91.000 PHE 59 1.000 10.573 23.953 13.132 -99.200 -91.000 HIS 60 0.900 6.072 26.970 11.541 -99.200 -91.000 TRP 69 1.040 13.632 31.279 25.699 -99.200 -91.000 TRP6 69 1.020 13.669 33.577 25.115 -99.200 -91.000 TYR 76 0.840 13.214 37.433 18.798 -99.200 -91.000 HIS 80 0.900 21.745 31.183 20.810 -99.200 -91.000 TYR 88 0.840 11.167 29.380 16.310 -99.200 -91.000 TYR 89 0.840 14.366 35.390 12.246 -99.200 -91.000 PHE 101 1.000 14.884 26.585 11.619 -99.200 -91.000 TYR 103 0.840 15.797 25.728 5.772 -99.200 -91.000 PHE 108 1.000 26.503 29.970 2.835 -99.200 -91.000 HIS 112 0.900 31.257 28.262 1.878 -99.200 -91.000 HIS 122 0.900 28.893 34.489 2.917 -99.200 -91.000 TRP 127 1.040 19.913 22.304 10.693 -99.200 -91.000 TRP6 127 1.020 18.036 22.788 9.303 -99.200 -91.000 HIS 133 0.900 11.502 19.555 16.524 -99.200 -91.000 PHE 136 1.000 12.450 21.214 10.528 -99.200 -91.000 PHE 139 1.000 10.201 18.673 3.930 -99.200 -91.000 TYR 143 0.840 10.907 23.989 0.163 -99.200 -91.000 TYR 144 0.840 19.011 26.488 0.375 -99.200 -91.000 TRP 145 1.040 20.496 21.228 -1.609 -99.200 -91.000 TRP6 145 1.020 21.684 23.132 -2.339 -99.200 -91.000 PHE 148 1.000 20.464 26.415 -6.531 -99.200 -91.000 TYR 158 0.840 11.589 36.837 -13.189 -99.200 -91.000 PHE 168 1.000 22.374 39.188 -17.602 -99.200 -91.000 PHE 169 1.000 18.576 37.943 -14.200 -99.200 -91.000 HIS 172 0.900 26.590 36.548 -11.980 -99.200 -91.000 PHE 173 1.000 19.746 30.570 -7.112 -99.200 -91.000 TYR 187 0.840 2.271 36.090 9.306 -99.200 -91.000 TYR 189 0.840 -8.360 31.313 16.193 -99.200 -91.000 TYR 193 0.840 -3.970 38.305 15.872 -99.200 -91.000 PHE 209 1.000 7.076 42.828 7.140 -99.200 -91.000 TRP 211 1.040 4.874 51.428 3.038 -99.200 -91.000 TRP6 211 1.020 6.791 51.963 1.786 -99.200 -91.000 HIS 212 0.900 7.474 43.960 2.203 -99.200 -91.000 TYR 222 0.840 2.484 26.213 0.532 -99.200 -91.000 TYR 237 0.840 -1.092 49.173 -0.820 -99.200 -91.000 TYR 247 0.840 6.881 27.005 -4.561 -99.200 -91.000 TYR 254 0.840 21.444 42.699 -7.336 -99.200 -91.000 HIS 257 0.900 21.335 48.882 -9.049 -99.200 -91.000 TYR 262 0.840 11.292 45.873 -19.579 -99.200 -91.000 TYR 263 0.840 11.138 42.076 -16.356 -99.200 -91.000 HIS 268 0.900 5.541 42.520 -1.549 -99.200 -91.000 TRP 272 1.040 -5.101 40.544 12.489 -99.200 -91.000 TRP6 272 1.020 -7.414 40.921 12.717 -99.200 -91.000 PHE 282 1.000 15.364 29.357 -2.343 -99.200 -91.000 PHE 283 1.000 12.659 36.349 1.582 -99.200 -91.000 TYR 288 0.840 29.847 39.377 1.017 -99.200 -91.000 PHE 295 1.000 19.703 44.131 -18.385 -99.200 -91.000 TYR 311 0.840 21.834 39.469 -4.089 -99.200 -91.000 TYR 314 0.840 19.649 43.993 -2.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w03A1 SER 3 HA 0.01 -0.05 0.02 -0.75 4.49 3.72 1w03A1 SER 3 HB2 0.01 -0.02 0.05 -0.04 3.95 3.94 1w03A1 SER 3 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1w03A1 VAL 4 H 0.01 0.23 0.10 -0.55 8.24 8.03 1w03A1 VAL 4 HA 0.02 0.16 0.76 -0.75 4.13 4.32 1w03A1 VAL 4 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 1w03A1 VAL 4 HG13 0.03 0.05 -0.19 -0.04 0.97 0.83 1w03A1 VAL 4 HG23 0.03 -0.00 -0.11 -0.04 0.95 0.83 1w03A1 SER 5 H 0.02 0.19 0.16 -0.55 8.46 8.28 1w03A1 SER 5 HA 0.01 0.11 0.50 -0.75 4.49 4.35 1w03A1 SER 5 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1w03A1 SER 5 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 1w03A1 LYS 6 H 0.01 0.08 0.17 -0.55 8.42 8.12 1w03A1 LYS 6 HA 0.01 0.13 0.70 -0.75 4.32 4.40 1w03A1 LYS 6 HB2 0.00 -0.01 0.14 -0.04 1.87 1.97 1w03A1 LYS 6 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1w03A1 LYS 6 HG2 0.01 0.21 0.01 -0.04 1.46 1.65 1w03A1 LYS 6 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1w03A1 LYS 6 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1w03A1 LYS 6 HD3 0.02 0.01 -0.11 -0.04 1.68 1.55 1w03A1 LYS 6 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1w03A1 LYS 6 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1w03A1 ALA 7 H -0.00 0.70 0.22 -0.55 8.40 8.77 1w03A1 ALA 7 HA 0.01 0.07 0.46 -0.75 4.34 4.13 1w03A1 ALA 7 HB3 -0.01 -0.00 -0.21 -0.04 1.41 1.15 1w03A1 ASN 8 H 0.02 0.15 0.12 -0.55 8.53 8.27 1w03A1 ASN 8 HA 0.03 0.05 0.49 -0.75 4.76 4.58 1w03A1 ASN 8 HB2 0.02 -0.00 0.21 -0.04 2.88 3.07 1w03A1 ASN 8 HB3 0.03 -0.00 0.22 -0.04 2.79 3.00 1w03A1 ASN 8 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.96 1w03A1 ASN 8 HD22 0.04 0.03 -0.14 -0.04 7.74 7.62 1w03A1 VAL 9 H 0.06 0.22 0.13 -0.55 8.24 8.10 1w03A1 VAL 9 HA 0.10 0.38 0.85 -0.75 4.13 4.71 1w03A1 VAL 9 HB 0.12 -0.05 0.11 -0.04 2.12 2.26 1w03A1 VAL 9 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.61 1w03A1 VAL 9 HG23 -0.01 0.03 -0.36 -0.04 0.95 0.56 1w03A1 PRO 10 HA 0.09 0.01 0.40 -0.51 4.44 4.42 1w03A1 PRO 10 HB2 0.05 0.01 -0.14 -0.04 2.28 2.16 1w03A1 PRO 10 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1w03A1 PRO 10 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 1w03A1 PRO 10 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 1w03A1 PRO 10 HD2 0.11 0.42 0.26 -0.04 3.68 4.43 1w03A1 PRO 10 HD3 0.06 0.06 -0.17 -0.04 3.65 3.56 1w03A1 LYS 11 H 0.10 0.14 0.18 -0.55 8.42 8.29 1w03A1 LYS 11 HA 0.25 0.19 0.86 -0.75 4.32 4.87 1w03A1 LYS 11 HB2 0.07 -0.03 0.19 -0.04 1.87 2.06 1w03A1 LYS 11 HB3 0.10 -0.05 0.00 -0.04 1.79 1.80 1w03A1 LYS 11 HG2 0.18 0.08 -0.07 -0.04 1.46 1.61 1w03A1 LYS 11 HG3 0.09 0.03 0.04 -0.04 1.46 1.58 1w03A1 LYS 11 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1w03A1 LYS 11 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.53 1w03A1 LYS 11 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1w03A1 LYS 11 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.85 1w03A1 ILE 12 H 0.25 0.86 0.28 -0.55 8.25 9.09 1w03A1 ILE 12 HA 0.03 0.12 0.86 -0.75 4.18 4.43 1w03A1 ILE 12 HB 0.04 0.03 0.03 -0.04 1.89 1.95 1w03A1 ILE 12 HG12 -0.14 0.00 -0.11 -0.04 1.49 1.19 1w03A1 ILE 12 HG13 -0.03 -0.06 -0.41 -0.04 1.21 0.66 1w03A1 ILE 12 HG23 -0.11 -0.01 -0.30 -0.04 0.93 0.47 1w03A1 ILE 12 HD13 -0.81 0.03 -0.25 -0.04 0.88 -0.19 1w03A1 ASP 13 H 0.04 0.20 0.10 -0.55 8.40 8.19 1w03A1 ASP 13 HA 0.09 0.10 0.60 -0.75 4.63 4.67 1w03A1 ASP 13 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 1w03A1 ASP 13 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 1w03A1 VAL 14 H 0.14 0.54 0.28 -0.55 8.24 8.65 1w03A1 VAL 14 HA 0.04 0.14 0.59 -0.75 4.13 4.14 1w03A1 VAL 14 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 1w03A1 VAL 14 HG13 0.17 0.05 -0.04 -0.04 0.97 1.11 1w03A1 VAL 14 HG23 0.24 0.06 -0.05 -0.04 0.95 1.16 1w03A1 SER 15 H 0.13 0.03 -0.21 -0.55 8.46 7.87 1w03A1 SER 15 HA 0.37 0.12 0.37 -0.75 4.49 4.59 1w03A1 SER 15 HB2 0.09 -0.05 0.04 -0.04 3.95 3.99 1w03A1 SER 15 HB3 0.10 -0.02 -0.16 -0.04 3.93 3.81 1w03A1 PRO 16 HA 0.07 -0.01 0.48 -0.51 4.44 4.47 1w03A1 PRO 16 HB2 0.01 0.11 -0.22 -0.04 2.28 2.14 1w03A1 PRO 16 HB3 0.02 -0.09 -0.10 -0.04 2.02 1.81 1w03A1 PRO 16 HG2 0.02 0.11 -0.03 -0.04 2.03 2.09 1w03A1 PRO 16 HG3 0.04 -0.02 -0.01 -0.04 2.03 2.00 1w03A1 PRO 16 HD2 0.04 0.26 -0.28 -0.04 3.68 3.67 1w03A1 PRO 16 HD3 0.06 0.01 -0.06 -0.04 3.65 3.63 1w03A1 LEU 17 H -0.01 0.57 -0.35 -0.55 8.37 8.03 1w03A1 LEU 17 HA -0.05 0.04 0.39 -0.75 4.35 3.98 1w03A1 LEU 17 HB2 -0.28 0.13 0.03 -0.04 1.64 1.48 1w03A1 LEU 17 HB3 -0.19 0.04 0.08 -0.04 1.64 1.54 1w03A1 LEU 17 HG -0.05 -0.04 0.01 -0.04 1.64 1.52 1w03A1 LEU 17 HD13 -0.06 0.02 -0.04 -0.04 0.93 0.81 1w03A1 LEU 17 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1w03A1 PHE 18 H 0.13 0.40 -0.33 -0.55 8.34 7.99 1w03A1 PHE 18 HA 0.05 0.13 0.79 -0.75 4.62 4.84 1w03A1 PHE 18 HB2 0.04 0.11 0.07 -0.04 3.15 3.33 1w03A1 PHE 18 HB3 0.04 -0.06 0.07 -0.04 3.06 3.06 1w03A1 PHE 18 HD2 0.05 0.02 0.03 -0.04 7.28 7.34 1w03A1 PHE 18 HE2 0.07 -0.03 -0.13 -0.04 7.38 7.25 1w03A1 PHE 18 HZ 0.06 -0.03 0.01 -0.04 7.32 7.32 1w03A1 GLY 19 H 0.10 0.34 -0.27 -0.55 8.43 8.07 1w03A1 GLY 19 HA2 0.09 0.19 0.74 -0.51 4.01 4.52 1w03A1 GLY 19 HA3 0.08 -0.11 0.32 -0.51 4.01 3.79 1w03A1 ASP 20 H 0.04 0.09 0.10 -0.55 8.40 8.09 1w03A1 ASP 20 HA 0.03 0.30 0.84 -0.75 4.63 5.05 1w03A1 ASP 20 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 1w03A1 ASP 20 HB3 0.02 -0.01 0.20 -0.04 2.70 2.88 1w03A1 ASP 21 H 0.03 0.18 -0.10 -0.55 8.40 7.96 1w03A1 ASP 21 HA 0.02 0.17 0.88 -0.75 4.63 4.94 1w03A1 ASP 21 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 1w03A1 ASP 21 HB3 0.02 0.01 0.21 -0.04 2.70 2.91 1w03A1 GLN 22 H 0.01 0.34 0.06 -0.55 8.47 8.34 1w03A1 GLN 22 HA 0.01 0.12 0.19 -0.75 4.36 3.93 1w03A1 GLN 22 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1w03A1 GLN 22 HB3 0.01 0.06 0.05 -0.04 2.02 2.09 1w03A1 GLN 22 HG2 0.01 0.07 0.12 -0.04 2.40 2.56 1w03A1 GLN 22 HG3 0.01 0.03 0.05 -0.04 2.39 2.43 1w03A1 GLN 22 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 1w03A1 GLN 22 HE22 0.02 0.04 0.06 -0.04 7.69 7.76 1w03A1 ALA 23 H 0.01 0.09 -0.13 -0.55 8.40 7.82 1w03A1 ALA 23 HA 0.00 0.13 0.48 -0.75 4.34 4.19 1w03A1 ALA 23 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1w03A1 ALA 24 H 0.01 0.08 -0.17 -0.55 8.40 7.77 1w03A1 ALA 24 HA 0.00 0.07 0.53 -0.75 4.34 4.18 1w03A1 ALA 24 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 1w03A1 LYS 25 H 0.01 0.50 -0.24 -0.55 8.42 8.13 1w03A1 LYS 25 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1w03A1 LYS 25 HB2 0.01 0.10 0.04 -0.04 1.87 1.97 1w03A1 LYS 25 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 1w03A1 LYS 25 HG2 0.00 -0.06 -0.33 -0.04 1.46 1.04 1w03A1 LYS 25 HG3 0.01 0.11 -0.15 -0.04 1.46 1.40 1w03A1 LYS 25 HD2 0.01 0.10 -0.04 -0.04 1.69 1.72 1w03A1 LYS 25 HD3 0.02 -0.09 -0.26 -0.04 1.68 1.31 1w03A1 LYS 25 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.80 1w03A1 LYS 25 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1w03A1 MET 26 H -0.00 0.37 -0.23 -0.55 8.47 8.07 1w03A1 MET 26 HA -0.01 0.08 0.46 -0.75 4.52 4.30 1w03A1 MET 26 HB2 -0.00 0.08 0.18 -0.04 2.15 2.36 1w03A1 MET 26 HB3 -0.00 0.00 0.01 -0.04 2.03 1.99 1w03A1 MET 26 HG2 -0.00 0.13 0.06 -0.04 2.63 2.78 1w03A1 MET 26 HG3 -0.00 -0.05 0.00 -0.04 2.56 2.47 1w03A1 MET 26 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 1w03A1 ARG 27 H -0.01 0.42 -0.11 -0.55 8.46 8.21 1w03A1 ARG 27 HA -0.02 0.05 0.58 -0.75 4.34 4.19 1w03A1 ARG 27 HB2 -0.01 0.10 0.18 -0.04 1.90 2.13 1w03A1 ARG 27 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1w03A1 ARG 27 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.65 1w03A1 ARG 27 HG3 -0.01 0.16 0.08 -0.04 1.67 1.86 1w03A1 ARG 27 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1w03A1 ARG 27 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1w03A1 VAL 28 H -0.03 0.46 -0.19 -0.55 8.24 7.93 1w03A1 VAL 28 HA -0.07 0.03 0.53 -0.75 4.13 3.87 1w03A1 VAL 28 HB -0.04 0.12 0.13 -0.04 2.12 2.29 1w03A1 VAL 28 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.71 1w03A1 VAL 28 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1w03A1 ALA 29 H -0.04 0.52 -0.13 -0.55 8.40 8.20 1w03A1 ALA 29 HA -0.10 0.00 0.33 -0.75 4.34 3.82 1w03A1 ALA 29 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1w03A1 GLN 30 H -0.04 0.45 -0.27 -0.55 8.47 8.07 1w03A1 GLN 30 HA -0.01 0.09 0.43 -0.75 4.36 4.12 1w03A1 GLN 30 HB2 -0.01 0.05 0.11 -0.04 2.15 2.26 1w03A1 GLN 30 HB3 -0.03 0.10 0.11 -0.04 2.02 2.15 1w03A1 GLN 30 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1w03A1 GLN 30 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 1w03A1 GLN 30 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 1w03A1 GLN 30 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1w03A1 GLN 31 H -0.10 0.38 -0.24 -0.55 8.47 7.97 1w03A1 GLN 31 HA -0.12 0.00 0.47 -0.75 4.36 3.96 1w03A1 GLN 31 HB2 -0.18 0.20 0.18 -0.04 2.15 2.31 1w03A1 GLN 31 HB3 -0.18 -0.08 0.03 -0.04 2.02 1.76 1w03A1 GLN 31 HG2 -0.07 -0.06 0.05 -0.04 2.40 2.29 1w03A1 GLN 31 HG3 -0.07 0.20 0.13 -0.04 2.39 2.61 1w03A1 GLN 31 HE21 -0.02 -0.10 0.08 -0.04 6.97 6.88 1w03A1 GLN 31 HE22 -0.04 0.01 0.03 -0.04 7.69 7.64 1w03A1 ILE 32 H -0.27 0.46 -0.20 -0.55 8.25 7.69 1w03A1 ILE 32 HA -0.73 -0.01 0.29 -0.75 4.18 2.98 1w03A1 ILE 32 HB -0.34 0.16 0.04 -0.04 1.89 1.72 1w03A1 ILE 32 HG12 -1.00 -0.04 -0.09 -0.04 1.49 0.32 1w03A1 ILE 32 HG13 -0.47 0.10 -0.07 -0.04 1.21 0.74 1w03A1 ILE 32 HG23 -0.91 -0.01 -0.17 -0.04 0.93 -0.20 1w03A1 ILE 32 HD13 -0.28 -0.02 -0.12 -0.04 0.88 0.42 1w03A1 ASP 33 H -0.14 0.52 -0.24 -0.55 8.40 8.00 1w03A1 ASP 33 HA -0.10 0.01 0.24 -0.75 4.63 4.03 1w03A1 ASP 33 HB2 0.12 0.05 0.16 -0.04 2.71 2.99 1w03A1 ASP 33 HB3 0.01 0.12 0.24 -0.04 2.70 3.02 1w03A1 ALA 34 H -0.11 0.47 -0.17 -0.55 8.40 8.05 1w03A1 ALA 34 HA -0.06 0.05 0.41 -0.75 4.34 3.98 1w03A1 ALA 34 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.40 1w03A1 ALA 35 H -0.18 0.61 -0.11 -0.55 8.40 8.17 1w03A1 ALA 35 HA -0.04 -0.04 0.46 -0.75 4.34 3.96 1w03A1 ALA 35 HB3 -0.06 0.04 0.06 -0.04 1.41 1.40 1w03A1 SER 36 H -0.30 0.62 -0.21 -0.55 8.46 8.04 1w03A1 SER 36 HA -0.19 -0.03 0.19 -0.75 4.49 3.71 1w03A1 SER 36 HB2 -1.23 0.11 0.04 -0.04 3.95 2.83 1w03A1 SER 36 HB3 -0.91 -0.07 0.03 -0.04 3.93 2.94 1w03A1 ARG 37 H -0.19 0.31 -0.31 -0.55 8.46 7.72 1w03A1 ARG 37 HA -0.13 0.18 0.80 -0.75 4.34 4.44 1w03A1 ARG 37 HB2 -0.08 -0.01 0.12 -0.04 1.90 1.88 1w03A1 ARG 37 HB3 -0.09 -0.09 0.15 -0.04 1.80 1.73 1w03A1 ARG 37 HG2 -0.45 0.03 0.04 -0.04 1.67 1.25 1w03A1 ARG 37 HG3 -0.22 0.01 -0.01 -0.04 1.67 1.42 1w03A1 ARG 37 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1w03A1 ARG 37 HD3 -0.01 0.03 -0.12 -0.04 3.22 3.08 1w03A1 ASP 38 H -0.07 0.28 -0.25 -0.55 8.40 7.81 1w03A1 ASP 38 HA -0.02 0.07 0.75 -0.75 4.63 4.67 1w03A1 ASP 38 HB2 -0.02 0.07 0.15 -0.04 2.71 2.85 1w03A1 ASP 38 HB3 -0.01 -0.03 0.33 -0.04 2.70 2.95 1w03A1 THR 39 H 0.02 0.11 0.26 -0.55 8.28 8.12 1w03A1 THR 39 HA 0.03 0.09 0.35 -0.75 4.39 4.12 1w03A1 THR 39 HB 0.11 -0.01 0.07 -0.04 4.32 4.46 1w03A1 THR 39 HG23 0.03 -0.07 0.13 -0.04 1.22 1.26 1w03A1 GLY 40 H 0.01 0.33 -0.03 -0.55 8.43 8.20 1w03A1 GLY 40 HA2 -0.09 0.05 0.21 -0.51 4.01 3.67 1w03A1 GLY 40 HA3 -0.12 0.15 0.53 -0.51 4.01 4.07 1w03A1 PHE 41 H 0.16 0.12 -0.01 -0.55 8.34 8.05 1w03A1 PHE 41 HA -0.10 0.40 0.94 -0.75 4.62 5.11 1w03A1 PHE 41 HB2 -0.07 -0.05 -0.05 -0.04 3.15 2.94 1w03A1 PHE 41 HB3 -0.19 -0.06 -0.02 -0.04 3.06 2.75 1w03A1 PHE 41 HD2 -0.15 -0.00 -0.23 -0.04 7.28 6.86 1w03A1 PHE 41 HE2 -0.18 -0.01 -0.17 -0.04 7.38 6.98 1w03A1 PHE 41 HZ -0.81 -0.00 -0.14 -0.04 7.32 6.33 1w03A1 PHE 42 H -0.21 0.53 0.34 -0.55 8.34 8.45 1w03A1 PHE 42 HA 0.01 0.10 0.26 -0.75 4.62 4.24 1w03A1 PHE 42 HB2 0.02 0.09 0.07 -0.04 3.15 3.29 1w03A1 PHE 42 HB3 -0.03 0.04 0.05 -0.04 3.06 3.08 1w03A1 PHE 42 HD2 -0.02 0.07 -0.42 -0.04 7.28 6.86 1w03A1 PHE 42 HE2 -0.07 -0.02 -0.15 -0.04 7.38 7.11 1w03A1 PHE 42 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.07 1w03A1 TYR 43 H 0.32 0.69 0.22 -0.55 8.29 8.97 1w03A1 TYR 43 HA 0.03 0.31 1.06 -0.75 4.56 5.21 1w03A1 TYR 43 HB2 0.10 0.01 0.07 -0.04 3.06 3.21 1w03A1 TYR 43 HB3 0.11 -0.08 -0.13 -0.04 2.98 2.84 1w03A1 TYR 43 HD2 0.04 0.02 -0.33 -0.04 7.15 6.84 1w03A1 TYR 43 HE2 -0.04 0.09 -0.11 -0.04 6.85 6.75 1w03A1 ALA 44 H 0.22 0.72 0.33 -0.55 8.40 9.13 1w03A1 ALA 44 HA 0.37 0.22 0.85 -0.75 4.34 5.03 1w03A1 ALA 44 HB3 0.28 -0.01 0.14 -0.04 1.41 1.78 1w03A1 VAL 45 H 0.22 0.69 0.25 -0.55 8.24 8.85 1w03A1 VAL 45 HA 0.19 0.14 0.79 -0.75 4.13 4.50 1w03A1 VAL 45 HB 0.05 -0.06 0.08 -0.04 2.12 2.15 1w03A1 VAL 45 HG13 0.13 0.03 -0.24 -0.04 0.97 0.85 1w03A1 VAL 45 HG23 0.09 0.02 -0.34 -0.04 0.95 0.68 1w03A1 ASN 46 H -0.11 0.20 0.14 -0.55 8.53 8.22 1w03A1 ASN 46 HA -0.11 0.03 0.38 -0.75 4.76 4.31 1w03A1 ASN 46 HB2 0.06 -0.03 0.07 -0.04 2.88 2.94 1w03A1 ASN 46 HB3 0.02 0.05 0.19 -0.04 2.79 3.01 1w03A1 ASN 46 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 1w03A1 ASN 46 HD22 -0.02 0.02 0.05 -0.04 7.74 7.76 1w03A1 HIS 47 H -0.59 0.08 -0.16 -0.55 8.41 7.19 1w03A1 HIS 47 HA 0.33 0.18 0.49 -0.75 4.63 4.88 1w03A1 HIS 47 HB2 0.18 0.03 -0.00 -0.04 3.26 3.44 1w03A1 HIS 47 HB3 0.24 0.06 -0.14 -0.04 3.20 3.32 1w03A1 HIS 47 HD2 0.30 0.32 0.08 -0.04 6.97 7.62 1w03A1 HIS 47 HE1 0.19 0.23 0.09 -0.04 7.75 8.22 1w03A1 GLY 48 H -0.13 -0.01 -0.11 -0.55 8.43 7.63 1w03A1 GLY 48 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.70 1w03A1 GLY 48 HA3 -0.08 0.17 0.21 -0.51 4.01 3.80 1w03A1 ILE 49 H 0.75 0.05 -0.41 -0.55 8.25 8.10 1w03A1 ILE 49 HA 0.16 0.15 0.71 -0.75 4.18 4.44 1w03A1 ILE 49 HB 0.31 -0.03 -0.07 -0.04 1.89 2.06 1w03A1 ILE 49 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 1w03A1 ILE 49 HG13 0.13 0.11 -0.21 -0.04 1.21 1.20 1w03A1 ILE 49 HG23 0.30 -0.00 -0.27 -0.04 0.93 0.91 1w03A1 ILE 49 HD13 -0.17 0.02 -0.19 -0.04 0.88 0.50 1w03A1 ASN 50 H 0.14 0.21 0.08 -0.55 8.53 8.42 1w03A1 ASN 50 HA 0.11 0.09 0.58 -0.75 4.76 4.79 1w03A1 ASN 50 HB2 0.08 0.11 0.13 -0.04 2.88 3.17 1w03A1 ASN 50 HB3 0.11 0.02 0.23 -0.04 2.79 3.11 1w03A1 ASN 50 HD21 0.04 0.04 0.02 -0.04 7.03 7.09 1w03A1 ASN 50 HD22 0.06 0.09 0.04 -0.04 7.74 7.89 1w03A1 VAL 51 H 0.13 0.37 0.17 -0.55 8.24 8.36 1w03A1 VAL 51 HA -0.14 0.10 0.47 -0.75 4.13 3.81 1w03A1 VAL 51 HB -0.45 0.04 -0.02 -0.04 2.12 1.66 1w03A1 VAL 51 HG13 -0.09 0.04 -0.16 -0.04 0.97 0.72 1w03A1 VAL 51 HG23 0.14 0.02 -0.00 -0.04 0.95 1.06 1w03A1 GLN 52 H 0.01 0.08 -0.08 -0.55 8.47 7.94 1w03A1 GLN 52 HA -0.03 0.15 0.51 -0.75 4.36 4.24 1w03A1 GLN 52 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1w03A1 GLN 52 HB3 0.01 -0.04 0.08 -0.04 2.02 2.02 1w03A1 GLN 52 HG2 0.01 0.02 0.07 -0.04 2.40 2.45 1w03A1 GLN 52 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 1w03A1 GLN 52 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.86 1w03A1 GLN 52 HE22 -0.00 0.03 -0.04 -0.04 7.69 7.64 1w03A1 ARG 53 H 0.00 0.06 -0.22 -0.55 8.46 7.75 1w03A1 ARG 53 HA -0.06 0.07 0.39 -0.75 4.34 3.99 1w03A1 ARG 53 HB2 0.04 -0.03 0.09 -0.04 1.90 1.95 1w03A1 ARG 53 HB3 0.11 0.09 0.04 -0.04 1.80 2.00 1w03A1 ARG 53 HG2 -0.03 0.02 -0.13 -0.04 1.67 1.49 1w03A1 ARG 53 HG3 -0.05 0.00 0.03 -0.04 1.67 1.61 1w03A1 ARG 53 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 1w03A1 ARG 53 HD3 0.14 0.01 -0.00 -0.04 3.22 3.32 1w03A1 LEU 54 H 0.00 0.38 -0.17 -0.55 8.37 8.04 1w03A1 LEU 54 HA 0.14 0.02 0.47 -0.75 4.35 4.23 1w03A1 LEU 54 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.53 1w03A1 LEU 54 HB3 -0.28 0.07 0.14 -0.04 1.64 1.53 1w03A1 LEU 54 HG -0.36 0.02 -0.41 -0.04 1.64 0.86 1w03A1 LEU 54 HD13 -0.63 -0.01 -0.02 -0.04 0.93 0.23 1w03A1 LEU 54 HD23 -0.48 0.01 -0.05 -0.04 0.89 0.32 1w03A1 SER 55 H -0.23 0.55 -0.17 -0.55 8.46 8.07 1w03A1 SER 55 HA -0.07 0.06 0.40 -0.75 4.49 4.13 1w03A1 SER 55 HB2 0.08 -0.04 0.04 -0.04 3.95 3.99 1w03A1 SER 55 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 1w03A1 GLN 56 H -0.10 0.44 -0.19 -0.55 8.47 8.08 1w03A1 GLN 56 HA -0.03 0.04 0.41 -0.75 4.36 4.02 1w03A1 GLN 56 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 1w03A1 GLN 56 HB3 -0.10 0.06 0.16 -0.04 2.02 2.11 1w03A1 GLN 56 HG2 -0.05 -0.03 -0.04 -0.04 2.40 2.24 1w03A1 GLN 56 HG3 -0.07 0.01 -0.24 -0.04 2.39 2.05 1w03A1 GLN 56 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1w03A1 GLN 56 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 1w03A1 LYS 57 H -0.27 0.67 -0.02 -0.55 8.42 8.24 1w03A1 LYS 57 HA -0.18 0.05 0.48 -0.75 4.32 3.91 1w03A1 LYS 57 HB2 -1.06 0.07 0.06 -0.04 1.87 0.90 1w03A1 LYS 57 HB3 -0.62 -0.04 -0.01 -0.04 1.79 1.08 1w03A1 LYS 57 HG2 -0.61 0.15 0.03 -0.04 1.46 1.00 1w03A1 LYS 57 HG3 -1.80 -0.06 -0.04 -0.04 1.46 -0.48 1w03A1 LYS 57 HD2 -0.26 0.01 -0.03 -0.04 1.69 1.38 1w03A1 LYS 57 HD3 -0.22 -0.00 -0.06 -0.04 1.68 1.36 1w03A1 LYS 57 HE2 -0.16 -0.03 -0.03 -0.04 2.99 2.72 1w03A1 LYS 57 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1w03A1 THR 58 H -0.09 0.43 -0.32 -0.55 8.28 7.75 1w03A1 THR 58 HA 0.09 0.03 0.43 -0.75 4.39 4.18 1w03A1 THR 58 HB 0.02 0.06 0.14 -0.04 4.32 4.50 1w03A1 THR 58 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1w03A1 LYS 59 H 0.02 0.65 -0.04 -0.55 8.42 8.49 1w03A1 LYS 59 HA 0.13 0.02 0.47 -0.75 4.32 4.18 1w03A1 LYS 59 HB2 0.08 -0.04 0.08 -0.04 1.87 1.95 1w03A1 LYS 59 HB3 0.03 0.13 0.18 -0.04 1.79 2.09 1w03A1 LYS 59 HG2 0.02 0.05 -0.33 -0.04 1.46 1.15 1w03A1 LYS 59 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 1w03A1 LYS 59 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1w03A1 LYS 59 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1w03A1 LYS 59 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1w03A1 LYS 59 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 1w03A1 GLU 60 H 0.00 0.46 -0.34 -0.55 8.60 8.17 1w03A1 GLU 60 HA -0.00 0.01 0.28 -0.75 4.29 3.83 1w03A1 GLU 60 HB2 0.00 0.10 0.13 -0.04 2.09 2.29 1w03A1 GLU 60 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 1w03A1 GLU 60 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1w03A1 GLU 60 HG3 -0.02 0.15 0.08 -0.04 2.34 2.50 1w03A1 PHE 61 H 0.10 0.38 -0.30 -0.55 8.34 7.97 1w03A1 PHE 61 HA -0.09 0.01 0.44 -0.75 4.62 4.23 1w03A1 PHE 61 HB2 -0.76 -0.06 0.07 -0.04 3.15 2.37 1w03A1 PHE 61 HB3 -0.29 0.15 0.20 -0.04 3.06 3.08 1w03A1 PHE 61 HD2 -0.89 0.01 -0.04 -0.04 7.28 6.32 1w03A1 PHE 61 HE2 -0.35 -0.01 -0.07 -0.04 7.38 6.91 1w03A1 PHE 61 HZ -0.35 0.01 -0.10 -0.04 7.32 6.84 1w03A1 HIS 62 H 0.05 0.60 0.01 -0.55 8.41 8.52 1w03A1 HIS 62 HA -0.37 -0.01 0.21 -0.75 4.63 3.71 1w03A1 HIS 62 HB2 0.03 0.04 0.11 -0.04 3.26 3.40 1w03A1 HIS 62 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 1w03A1 HIS 62 HD2 0.10 -0.03 -0.06 -0.04 6.97 6.94 1w03A1 HIS 62 HE1 0.14 -0.04 -0.63 -0.04 7.75 7.18 1w03A1 MET 63 H 0.02 0.44 -0.38 -0.55 8.47 8.00 1w03A1 MET 63 HA -0.02 0.08 0.42 -0.75 4.52 4.24 1w03A1 MET 63 HB2 -0.00 0.14 0.03 -0.04 2.15 2.28 1w03A1 MET 63 HB3 -0.01 -0.08 0.05 -0.04 2.03 1.95 1w03A1 MET 63 HG2 0.05 0.08 0.03 -0.04 2.63 2.74 1w03A1 MET 63 HG3 0.02 -0.08 -0.02 -0.04 2.56 2.44 1w03A1 MET 63 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1w03A1 SER 64 H -0.10 0.31 -0.28 -0.55 8.46 7.85 1w03A1 SER 64 HA -0.09 0.14 0.94 -0.75 4.49 4.73 1w03A1 SER 64 HB2 -0.17 -0.10 0.14 -0.04 3.95 3.79 1w03A1 SER 64 HB3 -0.09 -0.03 0.02 -0.04 3.93 3.78 1w03A1 ILE 65 H -0.21 0.41 0.01 -0.55 8.25 7.91 1w03A1 ILE 65 HA 0.01 -0.08 0.41 -0.75 4.18 3.76 1w03A1 ILE 65 HB -0.68 0.02 0.06 -0.04 1.89 1.25 1w03A1 ILE 65 HG12 -0.41 0.06 -0.14 -0.04 1.49 0.96 1w03A1 ILE 65 HG13 -0.18 -0.17 0.09 -0.04 1.21 0.91 1w03A1 ILE 65 HG23 -0.43 0.04 -0.02 -0.04 0.93 0.48 1w03A1 ILE 65 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.28 1w03A1 THR 66 H -0.08 -0.04 0.22 -0.55 8.28 7.83 1w03A1 THR 66 HA -0.10 0.34 0.80 -0.75 4.39 4.68 1w03A1 THR 66 HB -0.04 -0.00 0.16 -0.04 4.32 4.39 1w03A1 THR 66 HG23 -0.05 0.06 0.03 -0.04 1.22 1.23 1w03A1 PRO 67 HA -0.26 0.12 0.42 -0.51 4.44 4.22 1w03A1 PRO 67 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 1w03A1 PRO 67 HB3 -0.07 0.10 0.10 -0.04 2.02 2.11 1w03A1 PRO 67 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1w03A1 PRO 67 HG3 -0.07 0.12 0.10 -0.04 2.03 2.14 1w03A1 PRO 67 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 1w03A1 PRO 67 HD3 -0.08 0.28 0.24 -0.04 3.65 4.05 1w03A1 GLU 68 H 0.01 0.13 -0.14 -0.55 8.60 8.06 1w03A1 GLU 68 HA 0.22 0.10 0.45 -0.75 4.29 4.31 1w03A1 GLU 68 HB2 0.06 0.03 0.10 -0.04 2.09 2.25 1w03A1 GLU 68 HB3 0.03 -0.06 0.06 -0.04 1.99 1.98 1w03A1 GLU 68 HG2 0.08 0.01 -0.21 -0.04 2.34 2.18 1w03A1 GLU 68 HG3 0.09 0.03 0.03 -0.04 2.34 2.44 1w03A1 GLU 69 H -0.03 0.08 -0.20 -0.55 8.60 7.91 1w03A1 GLU 69 HA 0.04 0.03 0.36 -0.75 4.29 3.96 1w03A1 GLU 69 HB2 -0.11 0.09 0.16 -0.04 2.09 2.19 1w03A1 GLU 69 HB3 -0.04 0.02 0.01 -0.04 1.99 1.94 1w03A1 GLU 69 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 1w03A1 GLU 69 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 1w03A1 LYS 70 H -0.25 0.47 -0.20 -0.55 8.42 7.89 1w03A1 LYS 70 HA -0.39 0.00 0.29 -0.75 4.32 3.47 1w03A1 LYS 70 HB2 -0.51 0.15 0.11 -0.04 1.87 1.58 1w03A1 LYS 70 HB3 -0.56 -0.01 -0.08 -0.04 1.79 1.10 1w03A1 LYS 70 HG2 -1.39 -0.04 -0.10 -0.04 1.46 -0.11 1w03A1 LYS 70 HG3 -0.52 0.17 -0.15 -0.04 1.46 0.93 1w03A1 LYS 70 HD2 -0.40 -0.03 -0.08 -0.04 1.69 1.14 1w03A1 LYS 70 HD3 -0.40 -0.02 -0.08 -0.04 1.68 1.14 1w03A1 LYS 70 HE2 -0.41 0.01 -0.16 -0.04 2.99 2.39 1w03A1 LYS 70 HE3 -0.29 -0.01 -0.39 -0.04 2.99 2.26 1w03A1 TRP 71 H -0.10 0.45 -0.09 -0.55 7.97 7.67 1w03A1 TRP 71 HA 0.04 0.06 0.52 -0.75 4.62 4.49 1w03A1 TRP 71 HB2 0.01 0.07 0.15 -0.04 3.23 3.42 1w03A1 TRP 71 HB3 0.01 -0.04 0.02 -0.04 3.23 3.18 1w03A1 TRP 71 HD1 -0.01 -0.07 -0.03 -0.04 7.22 7.07 1w03A1 TRP 71 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.08 1w03A1 TRP 71 HE3 0.03 -0.01 0.03 -0.04 7.59 7.60 1w03A1 TRP 71 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.40 1w03A1 TRP 71 HZ3 0.11 0.29 0.10 -0.04 7.13 7.58 1w03A1 TRP 71 HH2 0.06 0.01 0.04 -0.04 7.19 7.26 1w03A1 ASP 72 H 0.20 0.40 -0.20 -0.55 8.40 8.26 1w03A1 ASP 72 HA 0.30 0.02 0.35 -0.75 4.63 4.54 1w03A1 ASP 72 HB2 0.12 0.04 0.15 -0.04 2.71 2.99 1w03A1 ASP 72 HB3 0.13 -0.06 0.09 -0.04 2.70 2.82 1w03A1 LEU 73 H 0.17 0.30 -0.43 -0.55 8.37 7.86 1w03A1 LEU 73 HA 0.11 0.13 0.71 -0.75 4.35 4.55 1w03A1 LEU 73 HB2 0.17 0.07 -0.02 -0.04 1.64 1.82 1w03A1 LEU 73 HB3 0.31 -0.11 0.04 -0.04 1.64 1.84 1w03A1 LEU 73 HG 0.11 0.04 -0.18 -0.04 1.64 1.56 1w03A1 LEU 73 HD13 0.12 -0.04 -0.18 -0.04 0.93 0.78 1w03A1 LEU 73 HD23 0.15 0.04 -0.36 -0.04 0.89 0.68 1w03A1 ALA 74 H 0.36 0.35 -0.29 -0.55 8.40 8.27 1w03A1 ALA 74 HA 0.25 -0.03 0.39 -0.75 4.34 4.20 1w03A1 ALA 74 HB3 0.27 0.03 0.14 -0.04 1.41 1.80 1w03A1 ILE 75 H 0.13 0.50 0.24 -0.55 8.25 8.56 1w03A1 ILE 75 HA 0.08 0.17 0.55 -0.75 4.18 4.23 1w03A1 ILE 75 HB -0.12 0.04 -0.01 -0.04 1.89 1.76 1w03A1 ILE 75 HG12 -0.30 0.23 -0.08 -0.04 1.49 1.29 1w03A1 ILE 75 HG13 0.05 -0.25 -0.15 -0.04 1.21 0.82 1w03A1 ILE 75 HG23 -0.15 0.03 -0.52 -0.04 0.93 0.25 1w03A1 ILE 75 HD13 -0.66 -0.00 -0.10 -0.04 0.88 0.07 1w03A1 ARG 76 H 0.01 0.75 0.29 -0.55 8.46 8.96 1w03A1 ARG 76 HA 0.05 0.21 0.12 -0.75 4.34 3.96 1w03A1 ARG 76 HB2 0.05 0.32 -0.06 -0.04 1.90 2.16 1w03A1 ARG 76 HB3 -0.00 0.12 0.09 -0.04 1.80 1.97 1w03A1 ARG 76 HG2 -0.03 -0.04 -0.25 -0.04 1.67 1.32 1w03A1 ARG 76 HG3 -0.00 -0.08 -0.16 -0.04 1.67 1.39 1w03A1 ARG 76 HD2 -0.00 -0.08 -0.03 -0.04 3.22 3.07 1w03A1 ARG 76 HD3 0.01 0.14 -0.03 -0.04 3.22 3.30 1w03A1 ALA 77 H -0.10 0.13 -0.20 -0.55 8.40 7.68 1w03A1 ALA 77 HA -0.16 0.04 0.31 -0.75 4.34 3.79 1w03A1 ALA 77 HB3 -0.33 0.01 0.01 -0.04 1.41 1.06 1w03A1 TYR 78 H 0.09 0.44 -0.41 -0.55 8.29 7.85 1w03A1 TYR 78 HA 0.12 0.17 0.91 -0.75 4.56 5.00 1w03A1 TYR 78 HB2 0.10 0.10 0.02 -0.04 3.06 3.23 1w03A1 TYR 78 HB3 0.20 -0.05 0.06 -0.04 2.98 3.16 1w03A1 TYR 78 HD2 -0.01 0.04 0.01 -0.04 7.15 7.15 1w03A1 TYR 78 HE2 -0.05 0.01 -0.07 -0.04 6.85 6.70 1w03A1 ASN 79 H 0.11 0.33 -0.17 -0.55 8.53 8.25 1w03A1 ASN 79 HA 0.05 0.05 0.82 -0.75 4.76 4.93 1w03A1 ASN 79 HB2 0.26 0.06 -0.17 -0.04 2.88 2.99 1w03A1 ASN 79 HB3 -0.02 0.18 0.01 -0.04 2.79 2.92 1w03A1 ASN 79 HD21 -0.24 -0.10 -0.04 -0.04 7.03 6.61 1w03A1 ASN 79 HD22 0.04 0.35 0.07 -0.04 7.74 8.16 1w03A1 LYS 80 H -0.03 0.19 0.03 -0.55 8.42 8.05 1w03A1 LYS 80 HA -0.02 0.14 0.28 -0.75 4.32 3.97 1w03A1 LYS 80 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.81 1w03A1 LYS 80 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1w03A1 LYS 80 HG2 -0.02 0.06 0.01 -0.04 1.46 1.46 1w03A1 LYS 80 HG3 -0.03 0.04 0.00 -0.04 1.46 1.44 1w03A1 LYS 80 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1w03A1 LYS 80 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1w03A1 LYS 80 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1w03A1 LYS 80 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 1w03A1 GLU 81 H -0.14 0.09 -0.46 -0.55 8.60 7.55 1w03A1 GLU 81 HA -0.01 0.07 0.58 -0.75 4.29 4.19 1w03A1 GLU 81 HB2 -0.21 0.08 -0.04 -0.04 2.09 1.89 1w03A1 GLU 81 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 1w03A1 GLU 81 HG2 -0.04 -0.00 -0.01 -0.04 2.34 2.25 1w03A1 GLU 81 HG3 -0.10 -0.05 -0.02 -0.04 2.34 2.13 1w03A1 HIS 82 H -0.01 0.66 -0.22 -0.55 8.41 8.29 1w03A1 HIS 82 HA 0.03 0.12 0.80 -0.75 4.63 4.82 1w03A1 HIS 82 HB2 0.06 0.17 0.11 -0.04 3.26 3.56 1w03A1 HIS 82 HB3 0.05 -0.10 0.15 -0.04 3.20 3.26 1w03A1 HIS 82 HD2 0.05 0.01 -0.35 -0.04 6.97 6.64 1w03A1 HIS 82 HE1 0.14 0.07 -0.10 -0.04 7.75 7.82 1w03A1 GLN 83 H 0.08 0.31 -0.26 -0.55 8.47 8.05 1w03A1 GLN 83 HA 0.03 0.08 0.25 -0.75 4.36 3.97 1w03A1 GLN 83 HB2 0.03 -0.01 0.07 -0.04 2.15 2.20 1w03A1 GLN 83 HB3 0.02 -0.00 0.01 -0.04 2.02 2.00 1w03A1 GLN 83 HG2 0.02 0.14 0.02 -0.04 2.40 2.54 1w03A1 GLN 83 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 1w03A1 GLN 83 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1w03A1 GLN 83 HE22 0.01 0.45 0.03 -0.04 7.69 8.14 1w03A1 ASP 84 H 0.05 0.09 -0.27 -0.55 8.40 7.72 1w03A1 ASP 84 HA 0.01 0.15 0.64 -0.75 4.63 4.67 1w03A1 ASP 84 HB2 0.02 0.02 -0.04 -0.04 2.71 2.66 1w03A1 ASP 84 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 1w03A1 GLN 85 H 0.05 0.58 -0.33 -0.55 8.47 8.23 1w03A1 GLN 85 HA 0.01 0.07 0.88 -0.75 4.36 4.57 1w03A1 GLN 85 HB2 0.09 0.09 0.28 -0.04 2.15 2.57 1w03A1 GLN 85 HB3 0.03 0.15 0.12 -0.04 2.02 2.27 1w03A1 GLN 85 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.29 1w03A1 GLN 85 HG3 -0.01 -0.14 -0.06 -0.04 2.39 2.14 1w03A1 GLN 85 HE21 -0.43 0.06 -0.09 -0.04 6.97 6.47 1w03A1 GLN 85 HE22 -0.41 -0.13 -0.02 -0.04 7.69 7.08 1w03A1 VAL 86 H 0.00 0.27 -0.05 -0.55 8.24 7.92 1w03A1 VAL 86 HA -0.03 0.10 0.73 -0.75 4.13 4.17 1w03A1 VAL 86 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 1w03A1 VAL 86 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.83 1w03A1 VAL 86 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 1w03A1 ARG 87 H 0.01 -0.04 0.05 -0.55 8.46 7.93 1w03A1 ARG 87 HA 0.08 0.22 0.69 -0.75 4.34 4.58 1w03A1 ARG 87 HB2 0.02 -0.05 0.01 -0.04 1.90 1.83 1w03A1 ARG 87 HB3 0.03 0.03 -0.18 -0.04 1.80 1.64 1w03A1 ARG 87 HG2 0.01 0.05 -0.13 -0.04 1.67 1.56 1w03A1 ARG 87 HG3 0.01 -0.11 -0.18 -0.04 1.67 1.34 1w03A1 ARG 87 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1w03A1 ARG 87 HD3 0.01 0.10 -0.04 -0.04 3.22 3.26 1w03A1 ALA 88 H 0.00 -0.04 0.07 -0.55 8.40 7.88 1w03A1 ALA 88 HA -0.07 0.22 0.63 -0.75 4.34 4.36 1w03A1 ALA 88 HB3 -0.10 -0.01 0.01 -0.04 1.41 1.26 1w03A1 GLY 89 H -0.28 0.53 0.43 -0.55 8.43 8.56 1w03A1 GLY 89 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1w03A1 GLY 89 HA3 0.07 0.27 0.83 -0.51 4.01 4.67 1w03A1 TYR 90 H 0.30 0.55 0.18 -0.55 8.29 8.76 1w03A1 TYR 90 HA 0.37 0.23 0.77 -0.75 4.56 5.17 1w03A1 TYR 90 HB2 0.22 -0.05 -0.09 -0.04 3.06 3.10 1w03A1 TYR 90 HB3 0.05 0.05 -0.10 -0.04 2.98 2.94 1w03A1 TYR 90 HD2 0.13 -0.06 -0.27 -0.04 7.15 6.91 1w03A1 TYR 90 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.64 1w03A1 TYR 91 H -0.31 0.75 0.36 -0.55 8.29 8.53 1w03A1 TYR 91 HA -0.03 0.05 0.78 -0.75 4.56 4.60 1w03A1 TYR 91 HB2 -0.18 -0.08 0.19 -0.04 3.06 2.95 1w03A1 TYR 91 HB3 -0.00 0.21 -0.02 -0.04 2.98 3.13 1w03A1 TYR 91 HD2 -0.00 -0.06 -0.23 -0.04 7.15 6.82 1w03A1 TYR 91 HE2 -0.03 0.04 -0.10 -0.04 6.85 6.71 1w03A1 LEU 92 H -1.38 0.09 0.07 -0.55 8.37 6.60 1w03A1 LEU 92 HA -0.11 -0.02 0.30 -0.75 4.35 3.77 1w03A1 LEU 92 HB2 -1.07 -0.03 0.07 -0.04 1.64 0.57 1w03A1 LEU 92 HB3 -0.47 0.21 0.04 -0.04 1.64 1.38 1w03A1 LEU 92 HG -0.42 -0.05 -0.07 -0.04 1.64 1.06 1w03A1 LEU 92 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.41 1w03A1 LEU 92 HD23 -1.41 -0.00 -0.06 -0.04 0.89 -0.63 1w03A1 SER 93 H -0.12 -0.03 0.17 -0.55 8.46 7.94 1w03A1 SER 93 HA -0.05 0.34 0.64 -0.75 4.49 4.66 1w03A1 SER 93 HB2 -0.05 0.11 0.05 -0.04 3.95 4.01 1w03A1 SER 93 HB3 -0.07 0.12 -0.09 -0.04 3.93 3.85 1w03A1 ILE 94 H -0.00 0.53 0.17 -0.55 8.25 8.39 1w03A1 ILE 94 HA 0.00 0.18 0.81 -0.75 4.18 4.42 1w03A1 ILE 94 HB 0.04 -0.14 0.14 -0.04 1.89 1.89 1w03A1 ILE 94 HG12 0.11 0.07 -0.19 -0.04 1.49 1.45 1w03A1 ILE 94 HG13 0.10 0.06 -0.31 -0.04 1.21 1.02 1w03A1 ILE 94 HG23 0.06 0.02 -0.07 -0.04 0.93 0.89 1w03A1 ILE 94 HD13 0.13 -0.01 -0.07 -0.04 0.88 0.90 1w03A1 PRO 95 HA -0.05 0.00 0.39 -0.51 4.44 4.27 1w03A1 PRO 95 HB2 -0.01 0.01 0.09 -0.04 2.28 2.32 1w03A1 PRO 95 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1w03A1 PRO 95 HG2 -0.03 0.02 0.05 -0.04 2.03 2.03 1w03A1 PRO 95 HG3 -0.05 0.07 0.02 -0.04 2.03 2.03 1w03A1 PRO 95 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 1w03A1 PRO 95 HD3 -0.04 0.28 -0.14 -0.04 3.65 3.71 1w03A1 GLY 96 H -0.06 0.13 0.15 -0.55 8.43 8.11 1w03A1 GLY 96 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.76 1w03A1 GLY 96 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 1w03A1 LYS 97 H -0.01 0.53 -0.07 -0.55 8.42 8.32 1w03A1 LYS 97 HA 0.01 0.09 0.86 -0.75 4.32 4.52 1w03A1 LYS 97 HB2 0.03 0.05 -0.05 -0.04 1.87 1.86 1w03A1 LYS 97 HB3 0.02 0.00 -0.06 -0.04 1.79 1.72 1w03A1 LYS 97 HG2 0.01 -0.05 -0.63 -0.04 1.46 0.74 1w03A1 LYS 97 HG3 0.02 -0.03 -0.14 -0.04 1.46 1.27 1w03A1 LYS 97 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1w03A1 LYS 97 HD3 0.00 0.07 0.06 -0.04 1.68 1.77 1w03A1 LYS 97 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1w03A1 LYS 97 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1w03A1 LYS 98 H 0.01 0.64 0.21 -0.55 8.42 8.72 1w03A1 LYS 98 HA 0.06 0.19 0.92 -0.75 4.32 4.74 1w03A1 LYS 98 HB2 0.06 0.10 -0.08 -0.04 1.87 1.91 1w03A1 LYS 98 HB3 0.05 -0.14 0.15 -0.04 1.79 1.81 1w03A1 LYS 98 HG2 0.04 0.10 -0.13 -0.04 1.46 1.43 1w03A1 LYS 98 HG3 0.08 -0.04 0.06 -0.04 1.46 1.52 1w03A1 LYS 98 HD2 0.11 0.01 0.01 -0.04 1.69 1.79 1w03A1 LYS 98 HD3 0.14 -0.05 -0.02 -0.04 1.68 1.70 1w03A1 LYS 98 HE2 0.12 -0.06 0.01 -0.04 2.99 3.01 1w03A1 LYS 98 HE3 0.21 -0.14 -0.05 -0.04 2.99 2.97 1w03A1 ALA 99 H 0.09 0.22 0.18 -0.55 8.40 8.35 1w03A1 ALA 99 HA -0.06 0.04 0.62 -0.75 4.34 4.18 1w03A1 ALA 99 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 1w03A1 VAL 100 H 0.06 0.03 0.11 -0.55 8.24 7.89 1w03A1 VAL 100 HA -0.20 0.16 0.47 -0.75 4.13 3.80 1w03A1 VAL 100 HB -0.22 -0.06 0.14 -0.04 2.12 1.94 1w03A1 VAL 100 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1w03A1 VAL 100 HG23 -0.65 0.02 -0.06 -0.04 0.95 0.22 1w03A1 GLU 101 H -0.23 0.50 0.44 -0.55 8.60 8.76 1w03A1 GLU 101 HA -0.11 0.33 0.41 -0.75 4.29 4.17 1w03A1 GLU 101 HB2 -0.01 0.03 0.22 -0.04 2.09 2.29 1w03A1 GLU 101 HB3 -0.06 0.00 0.01 -0.04 1.99 1.90 1w03A1 GLU 101 HG2 -0.13 0.06 0.08 -0.04 2.34 2.31 1w03A1 GLU 101 HG3 -0.10 -0.07 -0.11 -0.04 2.34 2.02 1w03A1 SER 102 H -0.35 0.50 0.36 -0.55 8.46 8.43 1w03A1 SER 102 HA -0.07 0.21 0.89 -0.75 4.49 4.77 1w03A1 SER 102 HB2 -0.17 -0.08 -0.12 -0.04 3.95 3.54 1w03A1 SER 102 HB3 -0.20 0.03 -0.21 -0.04 3.93 3.51 1w03A1 PHE 103 H 0.15 0.41 0.28 -0.55 8.34 8.63 1w03A1 PHE 103 HA -0.05 0.34 0.96 -0.75 4.62 5.11 1w03A1 PHE 103 HB2 0.37 0.00 -0.06 -0.04 3.15 3.41 1w03A1 PHE 103 HB3 0.25 -0.06 0.17 -0.04 3.06 3.38 1w03A1 PHE 103 HD2 0.27 -0.04 -0.16 -0.04 7.28 7.31 1w03A1 PHE 103 HE2 -0.16 -0.03 -0.08 -0.04 7.38 7.06 1w03A1 PHE 103 HZ -0.85 0.16 0.10 -0.04 7.32 6.69 1w03A1 CYS 104 H -0.32 0.59 0.38 -0.55 8.50 8.60 1w03A1 CYS 104 HA -0.19 0.32 1.21 -0.75 4.58 5.17 1w03A1 CYS 104 HB2 -0.30 -0.07 0.01 -0.04 2.97 2.57 1w03A1 CYS 104 HB3 -0.03 0.15 0.24 -0.04 2.97 3.30 1w03A1 TYR 105 H -0.31 0.65 0.42 -0.55 8.29 8.50 1w03A1 TYR 105 HA -0.35 0.06 0.73 -0.75 4.56 4.24 1w03A1 TYR 105 HB2 -0.32 0.01 0.14 -0.04 3.06 2.85 1w03A1 TYR 105 HB3 -0.77 0.06 -0.03 -0.04 2.98 2.19 1w03A1 TYR 105 HD2 0.05 0.09 -0.14 -0.04 7.15 7.11 1w03A1 TYR 105 HE2 0.24 0.01 -0.08 -0.04 6.85 6.98 1w03A1 LEU 106 H -0.02 0.09 0.12 -0.55 8.37 8.01 1w03A1 LEU 106 HA 0.02 0.28 0.92 -0.75 4.35 4.82 1w03A1 LEU 106 HB2 0.03 0.07 0.07 -0.04 1.64 1.76 1w03A1 LEU 106 HB3 0.01 0.03 0.20 -0.04 1.64 1.84 1w03A1 LEU 106 HG -0.01 -0.13 -0.16 -0.04 1.64 1.31 1w03A1 LEU 106 HD13 0.12 0.03 -0.01 -0.04 0.93 1.03 1w03A1 LEU 106 HD23 0.02 0.05 -0.21 -0.04 0.89 0.70 1w03A1 ASN 107 H -0.32 0.32 0.16 -0.55 8.53 8.14 1w03A1 ASN 107 HA -1.28 0.07 0.56 -0.75 4.76 3.36 1w03A1 ASN 107 HB2 -0.74 0.32 0.19 -0.04 2.88 2.61 1w03A1 ASN 107 HB3 -1.92 -0.09 0.13 -0.04 2.79 0.86 1w03A1 ASN 107 HD21 0.04 0.42 -0.01 -0.04 7.03 7.44 1w03A1 ASN 107 HD22 -0.24 0.23 -0.07 -0.04 7.74 7.61 1w03A1 PRO 108 HA -0.02 0.10 0.41 -0.51 4.44 4.42 1w03A1 PRO 108 HB2 0.13 -0.00 0.04 -0.04 2.28 2.40 1w03A1 PRO 108 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.10 1w03A1 PRO 108 HG2 -0.74 0.03 0.12 -0.04 2.03 1.40 1w03A1 PRO 108 HG3 -0.35 0.06 0.14 -0.04 2.03 1.84 1w03A1 PRO 108 HD2 -1.46 0.05 0.22 -0.04 3.68 2.45 1w03A1 PRO 108 HD3 -1.89 0.26 0.26 -0.04 3.65 2.24 1w03A1 ASN 109 H -0.11 0.09 -0.45 -0.55 8.53 7.51 1w03A1 ASN 109 HA 0.12 0.09 0.48 -0.75 4.76 4.70 1w03A1 ASN 109 HB2 0.10 0.13 0.04 -0.04 2.88 3.10 1w03A1 ASN 109 HB3 0.22 -0.03 0.13 -0.04 2.79 3.06 1w03A1 ASN 109 HD21 -0.10 -0.09 -0.08 -0.04 7.03 6.72 1w03A1 ASN 109 HD22 0.19 0.49 -0.07 -0.04 7.74 8.31 1w03A1 PHE 110 H -0.12 0.54 -0.29 -0.55 8.34 7.92 1w03A1 PHE 110 HA -0.27 -0.03 0.65 -0.75 4.62 4.21 1w03A1 PHE 110 HB2 -0.05 0.16 0.26 -0.04 3.15 3.47 1w03A1 PHE 110 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.90 1w03A1 PHE 110 HD2 -0.33 0.02 -0.01 -0.04 7.28 6.92 1w03A1 PHE 110 HE2 -0.07 0.03 0.03 -0.04 7.38 7.34 1w03A1 PHE 110 HZ 0.03 0.10 -0.22 -0.04 7.32 7.19 1w03A1 THR 111 H 0.23 0.27 0.14 -0.55 8.28 8.36 1w03A1 THR 111 HA 0.12 0.23 0.75 -0.75 4.39 4.73 1w03A1 THR 111 HB 0.09 -0.03 0.14 -0.04 4.32 4.48 1w03A1 THR 111 HG23 0.11 0.02 -0.06 -0.04 1.22 1.25 1w03A1 PRO 112 HA 0.05 0.12 0.38 -0.51 4.44 4.48 1w03A1 PRO 112 HB2 0.05 -0.01 0.05 -0.04 2.28 2.33 1w03A1 PRO 112 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1w03A1 PRO 112 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 1w03A1 PRO 112 HG3 0.06 0.09 0.09 -0.04 2.03 2.22 1w03A1 PRO 112 HD2 0.07 0.07 0.20 -0.04 3.68 3.98 1w03A1 PRO 112 HD3 0.09 0.19 0.23 -0.04 3.65 4.12 1w03A1 ASP 113 H 0.07 0.05 -0.28 -0.55 8.40 7.69 1w03A1 ASP 113 HA 0.03 0.19 0.58 -0.75 4.63 4.67 1w03A1 ASP 113 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1w03A1 ASP 113 HB3 0.03 -0.00 0.02 -0.04 2.70 2.71 1w03A1 HIS 114 H 0.17 0.36 -0.28 -0.55 8.41 8.11 1w03A1 HIS 114 HA 0.03 0.11 0.53 -0.75 4.63 4.55 1w03A1 HIS 114 HB2 0.11 -0.04 0.32 -0.04 3.26 3.60 1w03A1 HIS 114 HB3 0.01 -0.08 0.13 -0.04 3.20 3.22 1w03A1 HIS 114 HD2 0.20 0.16 0.13 -0.04 6.97 7.41 1w03A1 HIS 114 HE1 0.03 -0.02 0.07 -0.04 7.75 7.78 1w03A1 PRO 115 HA -0.06 0.12 0.42 -0.51 4.44 4.41 1w03A1 PRO 115 HB2 -0.12 0.02 0.00 -0.04 2.28 2.14 1w03A1 PRO 115 HB3 -0.09 0.05 0.13 -0.04 2.02 2.07 1w03A1 PRO 115 HG2 -0.26 0.03 0.12 -0.04 2.03 1.87 1w03A1 PRO 115 HG3 -0.15 0.07 0.13 -0.04 2.03 2.04 1w03A1 PRO 115 HD2 -1.11 0.10 0.27 -0.04 3.68 2.89 1w03A1 PRO 115 HD3 -0.26 0.21 0.30 -0.04 3.65 3.86 1w03A1 ARG 116 H 0.37 0.13 -0.21 -0.55 8.46 8.20 1w03A1 ARG 116 HA -0.23 0.12 0.52 -0.75 4.34 3.99 1w03A1 ARG 116 HB2 -0.39 0.03 0.03 -0.04 1.90 1.53 1w03A1 ARG 116 HB3 -1.24 0.07 0.03 -0.04 1.80 0.62 1w03A1 ARG 116 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1w03A1 ARG 116 HG3 -0.33 0.02 0.03 -0.04 1.67 1.35 1w03A1 ARG 116 HD2 -0.53 0.04 0.03 -0.04 3.22 2.73 1w03A1 ARG 116 HD3 -0.19 0.02 -0.09 -0.04 3.22 2.92 1w03A1 ILE 117 H 0.04 0.13 -0.33 -0.55 8.25 7.55 1w03A1 ILE 117 HA -0.10 0.13 0.43 -0.75 4.18 3.88 1w03A1 ILE 117 HB 0.04 0.16 0.04 -0.04 1.89 2.10 1w03A1 ILE 117 HG12 -0.16 -0.16 -0.11 -0.04 1.49 1.01 1w03A1 ILE 117 HG13 0.03 0.10 -0.34 -0.04 1.21 0.95 1w03A1 ILE 117 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1w03A1 ILE 117 HD13 -0.11 0.02 -0.41 -0.04 0.88 0.33 1w03A1 GLN 118 H -0.01 0.55 -0.08 -0.55 8.47 8.39 1w03A1 GLN 118 HA -0.01 0.05 0.40 -0.75 4.36 4.05 1w03A1 GLN 118 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 1w03A1 GLN 118 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.89 1w03A1 GLN 118 HG2 0.01 0.14 -0.08 -0.04 2.40 2.43 1w03A1 GLN 118 HG3 -0.01 -0.05 -0.05 -0.04 2.39 2.24 1w03A1 GLN 118 HE21 0.01 -0.11 0.01 -0.04 6.97 6.83 1w03A1 GLN 118 HE22 0.02 0.54 0.13 -0.04 7.69 8.34 1w03A1 ALA 119 H -0.07 0.39 -0.27 -0.55 8.40 7.90 1w03A1 ALA 119 HA -0.05 0.06 0.46 -0.75 4.34 4.06 1w03A1 ALA 119 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.33 1w03A1 LYS 120 H -0.08 0.34 -0.87 -0.55 8.42 7.26 1w03A1 LYS 120 HA -0.06 0.06 0.31 -0.75 4.32 3.87 1w03A1 LYS 120 HB2 -0.04 0.11 -0.26 -0.04 1.87 1.64 1w03A1 LYS 120 HB3 -0.03 -0.10 0.17 -0.04 1.79 1.79 1w03A1 LYS 120 HG2 -0.03 0.12 0.04 -0.04 1.46 1.56 1w03A1 LYS 120 HG3 -0.02 0.07 -0.12 -0.04 1.46 1.34 1w03A1 LYS 120 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1w03A1 LYS 120 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1w03A1 LYS 120 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1w03A1 LYS 120 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 1w03A1 THR 121 H -0.21 0.41 -0.13 -0.55 8.28 7.79 1w03A1 THR 121 HA -0.17 0.09 0.53 -0.75 4.39 4.09 1w03A1 THR 121 HB -0.61 -0.07 0.07 -0.04 4.32 3.67 1w03A1 THR 121 HG23 -0.83 0.01 -0.00 -0.04 1.22 0.36 1w03A1 PRO 122 HA 0.01 0.06 0.42 -0.51 4.44 4.41 1w03A1 PRO 122 HB2 0.15 -0.02 -0.01 -0.04 2.28 2.35 1w03A1 PRO 122 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 1w03A1 PRO 122 HG2 0.13 -0.02 0.09 -0.04 2.03 2.18 1w03A1 PRO 122 HG3 0.04 0.07 0.12 -0.04 2.03 2.21 1w03A1 PRO 122 HD2 -0.09 0.00 0.23 -0.04 3.68 3.78 1w03A1 PRO 122 HD3 -0.04 0.30 0.30 -0.04 3.65 4.17 1w03A1 THR 123 H 0.01 0.14 0.13 -0.55 8.28 8.02 1w03A1 THR 123 HA -0.00 -0.02 0.29 -0.75 4.39 3.90 1w03A1 THR 123 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1w03A1 THR 123 HG23 0.09 -0.02 -0.29 -0.04 1.22 0.96 1w03A1 HIS 124 H 0.04 0.47 -0.52 -0.55 8.41 7.85 1w03A1 HIS 124 HA -0.24 0.11 0.82 -0.75 4.63 4.56 1w03A1 HIS 124 HB2 -0.33 0.18 -0.04 -0.04 3.26 3.02 1w03A1 HIS 124 HB3 -0.81 -0.09 -0.11 -0.04 3.20 2.14 1w03A1 HIS 124 HD2 -1.10 -0.00 -0.03 -0.04 6.97 5.80 1w03A1 HIS 124 HE1 -0.59 -0.09 -0.02 -0.04 7.75 7.01 1w03A1 GLU 125 H 0.13 0.26 0.13 -0.55 8.60 8.58 1w03A1 GLU 125 HA 0.01 0.15 0.57 -0.75 4.29 4.27 1w03A1 GLU 125 HB2 0.04 -0.10 -0.06 -0.04 2.09 1.93 1w03A1 GLU 125 HB3 0.02 0.10 0.08 -0.04 1.99 2.15 1w03A1 GLU 125 HG2 0.00 0.21 0.09 -0.04 2.34 2.61 1w03A1 GLU 125 HG3 0.01 -0.07 -0.66 -0.04 2.34 1.57 1w03A1 VAL 126 H 0.03 0.14 0.09 -0.55 8.24 7.95 1w03A1 VAL 126 HA 0.12 0.39 0.76 -0.75 4.13 4.65 1w03A1 VAL 126 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 1w03A1 VAL 126 HG13 0.10 0.08 0.02 -0.04 0.97 1.12 1w03A1 VAL 126 HG23 0.06 -0.01 -0.20 -0.04 0.95 0.76 1w03A1 ASN 127 H 0.08 0.17 0.13 -0.55 8.53 8.36 1w03A1 ASN 127 HA -0.16 0.00 0.34 -0.75 4.76 4.20 1w03A1 ASN 127 HB2 0.13 -0.03 0.02 -0.04 2.88 2.97 1w03A1 ASN 127 HB3 -0.76 0.09 -0.02 -0.04 2.79 2.06 1w03A1 ASN 127 HD21 0.04 0.53 -0.14 -0.04 7.03 7.41 1w03A1 ASN 127 HD22 0.29 -0.07 -0.05 -0.04 7.74 7.87 1w03A1 VAL 128 H -0.31 0.16 0.16 -0.55 8.24 7.69 1w03A1 VAL 128 HA -0.03 0.13 0.87 -0.75 4.13 4.34 1w03A1 VAL 128 HB 0.01 0.01 0.06 -0.04 2.12 2.17 1w03A1 VAL 128 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.84 1w03A1 VAL 128 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91 1w03A1 TRP 129 H 0.23 0.22 0.15 -0.55 7.97 8.02 1w03A1 TRP 129 HA 0.24 0.22 0.89 -0.75 4.62 5.22 1w03A1 TRP 129 HB2 0.07 -0.03 -0.01 -0.04 3.23 3.22 1w03A1 TRP 129 HB3 0.09 0.01 -0.02 -0.04 3.23 3.27 1w03A1 TRP 129 HD1 0.04 0.04 -0.19 -0.04 7.22 7.07 1w03A1 TRP 129 HE1 -0.01 0.02 -0.13 -0.04 10.20 10.04 1w03A1 TRP 129 HE3 0.07 0.01 -0.00 -0.04 7.59 7.63 1w03A1 TRP 129 HZ2 -0.19 0.02 -0.05 -0.04 7.44 7.17 1w03A1 TRP 129 HZ3 -0.60 -0.00 -0.07 -0.04 7.13 6.42 1w03A1 TRP 129 HH2 -1.30 -0.01 -0.10 -0.04 7.19 5.74 1w03A1 PRO 130 HA 0.12 0.09 0.42 -0.51 4.44 4.56 1w03A1 PRO 130 HB2 0.03 0.05 -0.11 -0.04 2.28 2.21 1w03A1 PRO 130 HB3 -0.17 0.05 0.04 -0.04 2.02 1.90 1w03A1 PRO 130 HG2 0.22 -0.04 -0.12 -0.04 2.03 2.05 1w03A1 PRO 130 HG3 -0.23 0.08 -0.03 -0.04 2.03 1.80 1w03A1 PRO 130 HD2 0.62 0.07 0.17 -0.04 3.68 4.50 1w03A1 PRO 130 HD3 0.05 0.19 0.08 -0.04 3.65 3.92 1w03A1 ASP 131 H 0.15 0.12 0.13 -0.55 8.40 8.25 1w03A1 ASP 131 HA 0.12 0.12 0.39 -0.75 4.63 4.51 1w03A1 ASP 131 HB2 0.09 0.12 0.10 -0.04 2.71 2.98 1w03A1 ASP 131 HB3 0.11 0.02 0.16 -0.04 2.70 2.95 1w03A1 GLU 132 H 0.08 0.19 0.18 -0.55 8.60 8.50 1w03A1 GLU 132 HA 0.10 0.13 0.10 -0.75 4.29 3.87 1w03A1 GLU 132 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 1w03A1 GLU 132 HB3 0.04 -0.01 0.13 -0.04 1.99 2.11 1w03A1 GLU 132 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1w03A1 GLU 132 HG3 0.03 0.05 -0.34 -0.04 2.34 2.04 1w03A1 THR 133 H 0.05 0.05 -0.16 -0.55 8.28 7.67 1w03A1 THR 133 HA 0.02 0.10 0.39 -0.75 4.39 4.15 1w03A1 THR 133 HB 0.01 0.06 0.06 -0.04 4.32 4.41 1w03A1 THR 133 HG23 0.02 -0.01 0.02 -0.04 1.22 1.22 1w03A1 LYS 134 H 0.07 0.08 -0.36 -0.55 8.42 7.65 1w03A1 LYS 134 HA -0.06 0.14 0.67 -0.75 4.32 4.32 1w03A1 LYS 134 HB2 0.18 0.02 -0.06 -0.04 1.87 1.97 1w03A1 LYS 134 HB3 -0.11 0.05 0.09 -0.04 1.79 1.78 1w03A1 LYS 134 HG2 0.06 -0.16 -0.00 -0.04 1.46 1.32 1w03A1 LYS 134 HG3 0.08 -0.05 0.04 -0.04 1.46 1.49 1w03A1 LYS 134 HD2 -0.02 0.08 0.02 -0.04 1.69 1.72 1w03A1 LYS 134 HD3 0.00 -0.02 -0.09 -0.04 1.68 1.54 1w03A1 LYS 134 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1w03A1 LYS 134 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 1w03A1 HIS 135 H 0.13 0.23 -0.48 -0.55 8.41 7.75 1w03A1 HIS 135 HA 0.02 0.20 0.67 -0.75 4.63 4.77 1w03A1 HIS 135 HB2 0.10 0.04 -0.10 -0.04 3.26 3.26 1w03A1 HIS 135 HB3 0.11 -0.12 0.06 -0.04 3.20 3.21 1w03A1 HIS 135 HD2 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1w03A1 HIS 135 HE1 -0.11 -0.10 -0.09 -0.04 7.75 7.41 1w03A1 PRO 136 HA 0.05 -0.01 0.49 -0.51 4.44 4.46 1w03A1 PRO 136 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 1w03A1 PRO 136 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1w03A1 PRO 136 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 1w03A1 PRO 136 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1w03A1 PRO 136 HD2 -0.03 0.16 -0.09 -0.04 3.68 3.68 1w03A1 PRO 136 HD3 -0.01 0.25 -0.37 -0.04 3.65 3.48 1w03A1 GLY 137 H 0.03 0.11 0.22 -0.55 8.43 8.24 1w03A1 GLY 137 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1w03A1 GLY 137 HA3 0.04 0.18 0.45 -0.51 4.01 4.17 1w03A1 PHE 138 H 0.18 0.53 -0.34 -0.55 8.34 8.15 1w03A1 PHE 138 HA 0.02 0.08 0.17 -0.75 4.62 4.14 1w03A1 PHE 138 HB2 0.09 0.08 -0.06 -0.04 3.15 3.22 1w03A1 PHE 138 HB3 0.04 0.09 0.07 -0.04 3.06 3.22 1w03A1 PHE 138 HD2 -0.04 0.01 -0.09 -0.04 7.28 7.12 1w03A1 PHE 138 HE2 -0.44 0.03 -0.07 -0.04 7.38 6.86 1w03A1 PHE 138 HZ -0.94 0.04 -0.06 -0.04 7.32 6.32 1w03A1 GLN 139 H -0.15 0.17 -0.01 -0.55 8.47 7.93 1w03A1 GLN 139 HA -1.44 0.14 0.41 -0.75 4.36 2.72 1w03A1 GLN 139 HB2 -0.78 0.10 0.06 -0.04 2.15 1.49 1w03A1 GLN 139 HB3 -0.48 -0.07 0.06 -0.04 2.02 1.49 1w03A1 GLN 139 HG2 -0.84 -0.03 -0.32 -0.04 2.40 1.17 1w03A1 GLN 139 HG3 -2.56 0.04 -0.02 -0.04 2.39 -0.20 1w03A1 GLN 139 HE21 -0.20 0.04 -0.05 -0.04 6.97 6.72 1w03A1 GLN 139 HE22 -0.52 -0.00 -0.06 -0.04 7.69 7.06 1w03A1 ASP 140 H -0.26 0.05 -0.32 -0.55 8.40 7.32 1w03A1 ASP 140 HA -0.25 0.07 0.40 -0.75 4.63 4.10 1w03A1 ASP 140 HB2 -0.08 0.06 0.05 -0.04 2.71 2.71 1w03A1 ASP 140 HB3 -0.08 0.03 0.00 -0.04 2.70 2.61 1w03A1 PHE 141 H -0.04 0.64 -0.09 -0.55 8.34 8.30 1w03A1 PHE 141 HA -0.07 -0.01 0.50 -0.75 4.62 4.28 1w03A1 PHE 141 HB2 -0.06 0.01 0.10 -0.04 3.15 3.15 1w03A1 PHE 141 HB3 -0.17 0.12 0.14 -0.04 3.06 3.10 1w03A1 PHE 141 HD2 -0.09 0.04 -0.13 -0.04 7.28 7.06 1w03A1 PHE 141 HE2 -0.07 -0.00 -0.09 -0.04 7.38 7.18 1w03A1 PHE 141 HZ -0.13 -0.08 -0.07 -0.04 7.32 7.00 1w03A1 ALA 142 H -0.43 0.70 -0.09 -0.55 8.40 8.03 1w03A1 ALA 142 HA -0.17 -0.00 0.35 -0.75 4.34 3.76 1w03A1 ALA 142 HB3 -0.72 0.02 0.07 -0.04 1.41 0.74 1w03A1 GLU 143 H -0.40 0.60 -0.13 -0.55 8.60 8.12 1w03A1 GLU 143 HA -0.09 0.07 0.51 -0.75 4.29 4.03 1w03A1 GLU 143 HB2 -0.22 0.05 0.18 -0.04 2.09 2.05 1w03A1 GLU 143 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 1w03A1 GLU 143 HG2 -0.05 -0.00 0.05 -0.04 2.34 2.30 1w03A1 GLU 143 HG3 -0.58 0.10 0.06 -0.04 2.34 1.88 1w03A1 GLN 144 H -0.15 0.57 -0.10 -0.55 8.47 8.24 1w03A1 GLN 144 HA 0.12 -0.01 0.45 -0.75 4.36 4.16 1w03A1 GLN 144 HB2 -0.05 0.05 0.16 -0.04 2.15 2.27 1w03A1 GLN 144 HB3 -0.20 0.11 0.17 -0.04 2.02 2.07 1w03A1 GLN 144 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.34 1w03A1 GLN 144 HG3 -0.03 -0.05 -0.13 -0.04 2.39 2.14 1w03A1 GLN 144 HE21 0.03 -0.01 0.01 -0.04 6.97 6.97 1w03A1 GLN 144 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 1w03A1 TYR 145 H -0.26 0.58 -0.22 -0.55 8.29 7.85 1w03A1 TYR 145 HA -0.22 -0.06 0.37 -0.75 4.56 3.89 1w03A1 TYR 145 HB2 -0.68 -0.01 0.07 -0.04 3.06 2.40 1w03A1 TYR 145 HB3 -0.22 0.16 0.11 -0.04 2.98 3.00 1w03A1 TYR 145 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 1w03A1 TYR 145 HE2 0.04 0.01 -0.09 -0.04 6.85 6.77 1w03A1 TYR 146 H 0.02 0.54 -0.20 -0.55 8.29 8.10 1w03A1 TYR 146 HA -0.52 0.01 0.37 -0.75 4.56 3.67 1w03A1 TYR 146 HB2 -0.04 0.10 0.14 -0.04 3.06 3.21 1w03A1 TYR 146 HB3 -0.76 0.14 0.15 -0.04 2.98 2.47 1w03A1 TYR 146 HD2 -1.02 -0.00 -0.24 -0.04 7.15 5.84 1w03A1 TYR 146 HE2 -0.36 0.02 -0.19 -0.04 6.85 6.28 1w03A1 TRP 147 H -0.15 0.43 -0.23 -0.55 7.97 7.47 1w03A1 TRP 147 HA 0.02 0.02 0.47 -0.75 4.62 4.37 1w03A1 TRP 147 HB2 -0.05 0.10 0.16 -0.04 3.23 3.40 1w03A1 TRP 147 HB3 -0.05 -0.06 0.08 -0.04 3.23 3.16 1w03A1 TRP 147 HD1 -0.07 -0.01 -0.06 -0.04 7.22 7.04 1w03A1 TRP 147 HE1 -0.12 -0.03 -0.02 -0.04 10.20 10.00 1w03A1 TRP 147 HE3 -0.34 -0.04 0.02 -0.04 7.59 7.19 1w03A1 TRP 147 HZ2 -0.21 -0.05 -0.00 -0.04 7.44 7.14 1w03A1 TRP 147 HZ3 -1.09 -0.04 -0.01 -0.04 7.13 5.95 1w03A1 TRP 147 HH2 -0.27 0.18 0.11 -0.04 7.19 7.17 1w03A1 ASP 148 H -0.04 0.58 -0.02 -0.55 8.40 8.37 1w03A1 ASP 148 HA 0.03 0.02 0.44 -0.75 4.63 4.37 1w03A1 ASP 148 HB2 -0.16 0.09 0.19 -0.04 2.71 2.79 1w03A1 ASP 148 HB3 -0.03 -0.08 -0.03 -0.04 2.70 2.53 1w03A1 VAL 149 H -0.68 0.74 -0.01 -0.55 8.24 7.74 1w03A1 VAL 149 HA -0.42 -0.03 0.51 -0.75 4.13 3.44 1w03A1 VAL 149 HB -1.09 -0.01 0.07 -0.04 2.12 1.04 1w03A1 VAL 149 HG13 -1.74 0.06 -0.06 -0.04 0.97 -0.81 1w03A1 VAL 149 HG23 -0.57 -0.01 0.01 -0.04 0.95 0.34 1w03A1 PHE 150 H -0.28 0.55 -0.29 -0.55 8.34 7.76 1w03A1 PHE 150 HA 0.14 -0.00 0.51 -0.75 4.62 4.51 1w03A1 PHE 150 HB2 -0.09 0.09 0.08 -0.04 3.15 3.19 1w03A1 PHE 150 HB3 0.26 0.10 0.18 -0.04 3.06 3.55 1w03A1 PHE 150 HD2 0.07 0.04 -0.20 -0.04 7.28 7.15 1w03A1 PHE 150 HE2 -0.41 -0.03 -0.20 -0.04 7.38 6.71 1w03A1 PHE 150 HZ -0.28 0.11 -0.18 -0.04 7.32 6.93 1w03A1 GLY 151 H 0.25 0.62 -0.12 -0.55 8.43 8.63 1w03A1 GLY 151 HA2 0.29 -0.02 0.38 -0.51 4.01 4.15 1w03A1 GLY 151 HA3 0.23 0.09 0.34 -0.51 4.01 4.16 1w03A1 LEU 152 H 0.04 0.48 -0.08 -0.55 8.37 8.27 1w03A1 LEU 152 HA 0.27 0.03 0.47 -0.75 4.35 4.36 1w03A1 LEU 152 HB2 0.10 0.04 0.10 -0.04 1.64 1.84 1w03A1 LEU 152 HB3 -0.18 0.06 0.15 -0.04 1.64 1.64 1w03A1 LEU 152 HG -0.13 0.03 -0.21 -0.04 1.64 1.28 1w03A1 LEU 152 HD13 0.17 -0.02 0.05 -0.04 0.93 1.08 1w03A1 LEU 152 HD23 -0.53 -0.02 -0.05 -0.04 0.89 0.25 1w03A1 SER 153 H -0.04 0.55 -0.33 -0.55 8.46 8.10 1w03A1 SER 153 HA -0.06 -0.03 0.23 -0.75 4.49 3.88 1w03A1 SER 153 HB2 0.12 0.11 0.12 -0.04 3.95 4.26 1w03A1 SER 153 HB3 -0.19 -0.11 0.01 -0.04 3.93 3.60 1w03A1 SER 154 H 0.01 0.55 -0.10 -0.55 8.46 8.38 1w03A1 SER 154 HA 0.06 -0.02 0.52 -0.75 4.49 4.29 1w03A1 SER 154 HB2 0.08 0.10 0.14 -0.04 3.95 4.23 1w03A1 SER 154 HB3 0.10 -0.06 0.07 -0.04 3.93 4.00 1w03A1 ALA 155 H -0.06 0.53 -0.11 -0.55 8.40 8.21 1w03A1 ALA 155 HA -0.15 0.08 0.36 -0.75 4.34 3.88 1w03A1 ALA 155 HB3 -0.68 0.01 0.02 -0.04 1.41 0.72 1w03A1 LEU 156 H -0.07 0.61 -0.07 -0.55 8.37 8.29 1w03A1 LEU 156 HA 0.03 -0.03 0.45 -0.75 4.35 4.06 1w03A1 LEU 156 HB2 0.03 0.11 0.06 -0.04 1.64 1.80 1w03A1 LEU 156 HB3 0.22 -0.05 -0.03 -0.04 1.64 1.74 1w03A1 LEU 156 HG 0.01 0.19 0.02 -0.04 1.64 1.81 1w03A1 LEU 156 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1w03A1 LEU 156 HD23 0.19 -0.03 -0.02 -0.04 0.89 0.99 1w03A1 LEU 157 H 0.01 0.61 -0.23 -0.55 8.37 8.21 1w03A1 LEU 157 HA 0.15 -0.01 0.46 -0.75 4.35 4.20 1w03A1 LEU 157 HB2 0.03 0.12 0.19 -0.04 1.64 1.94 1w03A1 LEU 157 HB3 0.18 -0.21 0.03 -0.04 1.64 1.60 1w03A1 LEU 157 HG -0.25 0.23 0.01 -0.04 1.64 1.60 1w03A1 LEU 157 HD13 -0.45 -0.03 -0.17 -0.04 0.93 0.24 1w03A1 LEU 157 HD23 -0.37 -0.03 -0.07 -0.04 0.89 0.38 1w03A1 LYS 158 H 0.08 0.59 -0.10 -0.55 8.42 8.43 1w03A1 LYS 158 HA 0.15 0.23 0.69 -0.75 4.32 4.63 1w03A1 LYS 158 HB2 0.01 0.28 0.26 -0.04 1.87 2.38 1w03A1 LYS 158 HB3 0.04 -0.12 0.06 -0.04 1.79 1.73 1w03A1 LYS 158 HG2 0.07 -0.06 -0.03 -0.04 1.46 1.40 1w03A1 LYS 158 HG3 0.07 0.08 0.09 -0.04 1.46 1.65 1w03A1 LYS 158 HD2 -0.01 0.14 0.06 -0.04 1.69 1.84 1w03A1 LYS 158 HD3 0.03 -0.07 -0.00 -0.04 1.68 1.59 1w03A1 LYS 158 HE2 0.06 -0.11 -0.08 -0.04 2.99 2.83 1w03A1 LYS 158 HE3 0.06 0.01 -0.11 -0.04 2.99 2.92 1w03A1 GLY 159 H 0.05 0.47 -0.07 -0.55 8.43 8.34 1w03A1 GLY 159 HA2 0.01 0.00 0.47 -0.51 4.01 3.98 1w03A1 GLY 159 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 1w03A1 TYR 160 H 0.27 0.56 -0.05 -0.55 8.29 8.52 1w03A1 TYR 160 HA 0.21 0.05 0.41 -0.75 4.56 4.48 1w03A1 TYR 160 HB2 0.13 0.04 0.09 -0.04 3.06 3.28 1w03A1 TYR 160 HB3 0.29 -0.01 -0.09 -0.04 2.98 3.13 1w03A1 TYR 160 HD2 0.17 0.10 -0.09 -0.04 7.15 7.29 1w03A1 TYR 160 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 1w03A1 ALA 161 H 0.42 0.54 -0.20 -0.55 8.40 8.61 1w03A1 ALA 161 HA 0.18 0.02 0.38 -0.75 4.34 4.17 1w03A1 ALA 161 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 1w03A1 LEU 162 H 0.11 0.58 -0.10 -0.55 8.37 8.42 1w03A1 LEU 162 HA 0.01 0.21 0.42 -0.75 4.35 4.23 1w03A1 LEU 162 HB2 0.03 0.10 0.13 -0.04 1.64 1.86 1w03A1 LEU 162 HB3 0.01 -0.08 0.01 -0.04 1.64 1.55 1w03A1 LEU 162 HG 0.04 0.21 0.09 -0.04 1.64 1.94 1w03A1 LEU 162 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1w03A1 LEU 162 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 1w03A1 ALA 163 H 0.13 0.40 -0.36 -0.55 8.40 8.03 1w03A1 ALA 163 HA 0.08 -0.03 0.22 -0.75 4.34 3.86 1w03A1 ALA 163 HB3 0.18 0.01 0.12 -0.04 1.41 1.68 1w03A1 LEU 164 H 0.13 0.32 -0.47 -0.55 8.37 7.80 1w03A1 LEU 164 HA 0.09 0.14 0.57 -0.75 4.35 4.40 1w03A1 LEU 164 HB2 0.09 0.05 0.08 -0.04 1.64 1.82 1w03A1 LEU 164 HB3 0.18 -0.05 0.12 -0.04 1.64 1.84 1w03A1 LEU 164 HG 0.19 0.02 -0.09 -0.04 1.64 1.72 1w03A1 LEU 164 HD13 0.48 -0.02 -0.09 -0.04 0.93 1.26 1w03A1 LEU 164 HD23 -0.35 0.00 -0.04 -0.04 0.89 0.45 1w03A1 GLY 165 H -0.01 0.41 -0.36 -0.55 8.43 7.92 1w03A1 GLY 165 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.68 1w03A1 GLY 165 HA3 -0.10 0.08 0.49 -0.51 4.01 3.97 1w03A1 LYS 166 H -0.16 0.48 -0.06 -0.55 8.42 8.13 1w03A1 LYS 166 HA -0.27 0.13 0.73 -0.75 4.32 4.15 1w03A1 LYS 166 HB2 -0.38 0.01 -0.08 -0.04 1.87 1.38 1w03A1 LYS 166 HB3 -0.53 -0.14 0.07 -0.04 1.79 1.15 1w03A1 LYS 166 HG2 -0.60 0.09 -0.32 -0.04 1.46 0.59 1w03A1 LYS 166 HG3 -1.66 -0.06 -0.08 -0.04 1.46 -0.38 1w03A1 LYS 166 HD2 -1.05 -0.09 -0.05 -0.04 1.69 0.46 1w03A1 LYS 166 HD3 -0.57 0.08 -0.24 -0.04 1.68 0.91 1w03A1 LYS 166 HE2 -1.06 0.18 -0.12 -0.04 2.99 1.94 1w03A1 LYS 166 HE3 -2.25 -0.03 -0.08 -0.04 2.99 0.58 1w03A1 GLU 167 H -0.08 0.10 0.10 -0.55 8.60 8.18 1w03A1 GLU 167 HA -0.01 0.14 0.58 -0.75 4.29 4.24 1w03A1 GLU 167 HB2 0.01 -0.06 0.10 -0.04 2.09 2.10 1w03A1 GLU 167 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 1w03A1 GLU 167 HG2 0.04 0.09 -0.02 -0.04 2.34 2.42 1w03A1 GLU 167 HG3 0.07 -0.04 -0.04 -0.04 2.34 2.30 1w03A1 GLU 168 H 0.03 0.14 0.14 -0.55 8.60 8.36 1w03A1 GLU 168 HA 0.07 0.17 0.15 -0.75 4.29 3.93 1w03A1 GLU 168 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 1w03A1 GLU 168 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 1w03A1 GLU 168 HG2 0.03 -0.06 0.06 -0.04 2.34 2.33 1w03A1 GLU 168 HG3 0.05 0.02 -0.24 -0.04 2.34 2.13 1w03A1 ASN 169 H 0.06 0.06 -0.22 -0.55 8.53 7.88 1w03A1 ASN 169 HA 0.10 0.13 0.72 -0.75 4.76 4.96 1w03A1 ASN 169 HB2 0.04 0.02 -0.00 -0.04 2.88 2.90 1w03A1 ASN 169 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1w03A1 ASN 169 HD21 0.06 0.06 -0.08 -0.04 7.03 7.03 1w03A1 ASN 169 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 1w03A1 PHE 170 H 0.16 0.50 -0.39 -0.55 8.34 8.06 1w03A1 PHE 170 HA -0.07 0.03 0.14 -0.75 4.62 3.96 1w03A1 PHE 170 HB2 -0.19 0.13 0.07 -0.04 3.15 3.11 1w03A1 PHE 170 HB3 -0.43 -0.04 0.05 -0.04 3.06 2.60 1w03A1 PHE 170 HD2 -0.89 -0.06 -0.10 -0.04 7.28 6.20 1w03A1 PHE 170 HE2 -0.15 0.01 -0.06 -0.04 7.38 7.14 1w03A1 PHE 170 HZ -0.16 0.13 -0.04 -0.04 7.32 7.21 1w03A1 PHE 171 H 0.21 0.13 -0.18 -0.55 8.34 7.94 1w03A1 PHE 171 HA 0.10 0.15 0.61 -0.75 4.62 4.72 1w03A1 PHE 171 HB2 0.12 0.03 0.06 -0.04 3.15 3.32 1w03A1 PHE 171 HB3 0.04 -0.03 -0.04 -0.04 3.06 3.00 1w03A1 PHE 171 HD2 0.17 0.07 -0.02 -0.04 7.28 7.46 1w03A1 PHE 171 HE2 0.28 0.05 -0.26 -0.04 7.38 7.41 1w03A1 PHE 171 HZ 0.27 0.08 -0.11 -0.04 7.32 7.52 1w03A1 ALA 172 H 0.25 0.10 -0.19 -0.55 8.40 8.01 1w03A1 ALA 172 HA 0.25 0.04 0.15 -0.75 4.34 4.02 1w03A1 ALA 172 HB3 0.15 0.02 0.07 -0.04 1.41 1.60 1w03A1 ARG 173 H 0.07 0.52 -0.39 -0.55 8.46 8.11 1w03A1 ARG 173 HA 0.01 0.06 0.51 -0.75 4.34 4.17 1w03A1 ARG 173 HB2 -0.12 -0.06 0.07 -0.04 1.90 1.75 1w03A1 ARG 173 HB3 -0.04 -0.01 0.06 -0.04 1.80 1.77 1w03A1 ARG 173 HG2 -0.18 0.10 -0.12 -0.04 1.67 1.43 1w03A1 ARG 173 HG3 -0.62 -0.06 -0.22 -0.04 1.67 0.73 1w03A1 ARG 173 HD2 -0.14 -0.07 -0.05 -0.04 3.22 2.92 1w03A1 ARG 173 HD3 -0.07 -0.06 -0.13 -0.04 3.22 2.92 1w03A1 HIS 174 H 0.16 0.63 -0.23 -0.55 8.41 8.43 1w03A1 HIS 174 HA 0.09 0.08 0.66 -0.75 4.63 4.70 1w03A1 HIS 174 HB2 0.09 0.23 0.09 -0.04 3.26 3.63 1w03A1 HIS 174 HB3 0.06 -0.22 0.16 -0.04 3.20 3.16 1w03A1 HIS 174 HD2 -0.09 0.28 0.11 -0.04 6.97 7.22 1w03A1 HIS 174 HE1 -0.02 0.03 0.02 -0.04 7.75 7.73 1w03A1 PHE 175 H 0.26 0.47 -0.52 -0.55 8.34 8.01 1w03A1 PHE 175 HA 0.11 0.04 0.75 -0.75 4.62 4.77 1w03A1 PHE 175 HB2 0.02 -0.02 -0.19 -0.04 3.15 2.92 1w03A1 PHE 175 HB3 0.01 0.06 0.14 -0.04 3.06 3.23 1w03A1 PHE 175 HD2 -0.18 0.03 -0.01 -0.04 7.28 7.08 1w03A1 PHE 175 HE2 -0.45 0.05 0.01 -0.04 7.38 6.95 1w03A1 PHE 175 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1w03A1 LYS 176 H 0.14 0.17 0.03 -0.55 8.42 8.21 1w03A1 LYS 176 HA 0.19 0.31 0.87 -0.75 4.32 4.93 1w03A1 LYS 176 HB2 0.12 -0.14 -0.03 -0.04 1.87 1.78 1w03A1 LYS 176 HB3 0.07 -0.05 -0.04 -0.04 1.79 1.73 1w03A1 LYS 176 HG2 0.10 -0.00 -0.24 -0.04 1.46 1.28 1w03A1 LYS 176 HG3 0.07 -0.01 -0.07 -0.04 1.46 1.41 1w03A1 LYS 176 HD2 0.12 0.13 -0.56 -0.04 1.69 1.35 1w03A1 LYS 176 HD3 0.05 0.34 -0.12 -0.04 1.68 1.91 1w03A1 LYS 176 HE2 0.08 0.05 0.02 -0.04 2.99 3.10 1w03A1 LYS 176 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 1w03A1 PRO 177 HA -0.03 0.10 0.39 -0.51 4.44 4.39 1w03A1 PRO 177 HB2 -0.24 0.02 0.02 -0.04 2.28 2.03 1w03A1 PRO 177 HB3 -0.73 0.05 0.07 -0.04 2.02 1.36 1w03A1 PRO 177 HG2 -0.31 0.06 0.08 -0.04 2.03 1.83 1w03A1 PRO 177 HG3 -0.70 0.07 0.08 -0.04 2.03 1.44 1w03A1 PRO 177 HD2 -0.03 0.09 0.20 -0.04 3.68 3.91 1w03A1 PRO 177 HD3 0.11 0.25 0.25 -0.04 3.65 4.22 1w03A1 ASP 178 H 0.04 0.10 -0.21 -0.55 8.40 7.78 1w03A1 ASP 178 HA 0.14 0.11 0.40 -0.75 4.63 4.53 1w03A1 ASP 178 HB2 0.08 -0.03 0.03 -0.04 2.71 2.75 1w03A1 ASP 178 HB3 0.14 0.02 0.02 -0.04 2.70 2.84 1w03A1 ASP 179 H 0.18 0.20 -0.32 -0.55 8.40 7.91 1w03A1 ASP 179 HA 0.52 0.24 0.77 -0.75 4.63 5.40 1w03A1 ASP 179 HB2 0.34 -0.08 0.13 -0.04 2.71 3.07 1w03A1 ASP 179 HB3 0.28 0.03 -0.28 -0.04 2.70 2.69 1w03A1 THR 180 H 0.17 0.38 0.14 -0.55 8.28 8.42 1w03A1 THR 180 HA 0.20 0.03 0.31 -0.75 4.39 4.17 1w03A1 THR 180 HB 0.11 -0.10 0.13 -0.04 4.32 4.41 1w03A1 THR 180 HG23 0.22 0.02 0.01 -0.04 1.22 1.44 1w03A1 LEU 181 H 0.14 0.64 0.16 -0.55 8.37 8.77 1w03A1 LEU 181 HA 0.20 0.13 0.67 -0.75 4.35 4.59 1w03A1 LEU 181 HB2 0.14 0.01 0.02 -0.04 1.64 1.77 1w03A1 LEU 181 HB3 0.11 -0.01 0.13 -0.04 1.64 1.82 1w03A1 LEU 181 HG 0.19 0.04 0.07 -0.04 1.64 1.90 1w03A1 LEU 181 HD13 0.26 -0.04 -0.15 -0.04 0.93 0.96 1w03A1 LEU 181 HD23 -0.31 0.02 -0.05 -0.04 0.89 0.51 1w03A1 ALA 182 H 0.12 -0.01 -0.41 -0.55 8.40 7.55 1w03A1 ALA 182 HA -0.13 0.10 0.46 -0.75 4.34 4.01 1w03A1 ALA 182 HB3 -0.28 -0.02 0.07 -0.04 1.41 1.15 1w03A1 SER 183 H -0.22 0.30 0.37 -0.55 8.46 8.36 1w03A1 SER 183 HA 0.05 0.19 1.00 -0.75 4.49 4.99 1w03A1 SER 183 HB2 -0.02 0.13 0.03 -0.04 3.95 4.04 1w03A1 SER 183 HB3 0.01 0.05 -0.11 -0.04 3.93 3.84 1w03A1 VAL 184 H -0.24 0.60 0.36 -0.55 8.24 8.42 1w03A1 VAL 184 HA 0.00 0.30 1.00 -0.75 4.13 4.67 1w03A1 VAL 184 HB -1.26 -0.05 0.16 -0.04 2.12 0.93 1w03A1 VAL 184 HG13 0.12 0.00 -0.18 -0.04 0.97 0.87 1w03A1 VAL 184 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1w03A1 VAL 185 H -0.01 0.63 0.24 -0.55 8.24 8.55 1w03A1 VAL 185 HA -0.04 0.23 0.85 -0.75 4.13 4.41 1w03A1 VAL 185 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1w03A1 VAL 185 HG13 -0.18 -0.00 -0.20 -0.04 0.97 0.54 1w03A1 VAL 185 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 1w03A1 LEU 186 H 0.17 0.71 0.24 -0.55 8.37 8.94 1w03A1 LEU 186 HA 0.20 0.10 0.88 -0.75 4.35 4.78 1w03A1 LEU 186 HB2 0.38 -0.04 0.29 -0.04 1.64 2.23 1w03A1 LEU 186 HB3 0.17 -0.01 0.09 -0.04 1.64 1.85 1w03A1 LEU 186 HG 0.42 0.07 -0.04 -0.04 1.64 2.05 1w03A1 LEU 186 HD13 0.31 -0.02 -0.01 -0.04 0.93 1.16 1w03A1 LEU 186 HD23 0.22 0.01 -0.11 -0.04 0.89 0.97 1w03A1 ILE 187 H 0.15 0.59 0.24 -0.55 8.25 8.68 1w03A1 ILE 187 HA -0.05 0.16 0.93 -0.75 4.18 4.47 1w03A1 ILE 187 HB 0.06 -0.04 0.26 -0.04 1.89 2.13 1w03A1 ILE 187 HG12 -0.10 -0.03 -0.15 -0.04 1.49 1.17 1w03A1 ILE 187 HG13 0.02 0.06 -0.10 -0.04 1.21 1.16 1w03A1 ILE 187 HG23 -0.37 0.00 -0.20 -0.04 0.93 0.33 1w03A1 ILE 187 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 1w03A1 ARG 188 H -0.27 0.75 0.43 -0.55 8.46 8.82 1w03A1 ARG 188 HA -0.10 0.15 0.96 -0.75 4.34 4.60 1w03A1 ARG 188 HB2 -1.32 -0.06 0.02 -0.04 1.90 0.49 1w03A1 ARG 188 HB3 -0.41 0.03 0.16 -0.04 1.80 1.54 1w03A1 ARG 188 HG2 -0.09 0.03 -0.44 -0.04 1.67 1.13 1w03A1 ARG 188 HG3 -0.12 -0.04 -0.06 -0.04 1.67 1.40 1w03A1 ARG 188 HD2 -0.17 0.00 -0.08 -0.04 3.22 2.93 1w03A1 ARG 188 HD3 -0.15 0.02 -0.08 -0.04 3.22 2.98 1w03A1 TYR 189 H 0.15 0.60 0.26 -0.55 8.29 8.75 1w03A1 TYR 189 HA 0.04 0.17 0.88 -0.75 4.56 4.90 1w03A1 TYR 189 HB2 0.04 -0.09 0.09 -0.04 3.06 3.05 1w03A1 TYR 189 HB3 0.08 0.11 0.03 -0.04 2.98 3.16 1w03A1 TYR 189 HD2 0.09 -0.01 -0.09 -0.04 7.15 7.09 1w03A1 TYR 189 HE2 0.07 0.01 -0.06 -0.04 6.85 6.83 1w03A1 PRO 190 HA 0.10 -0.01 0.52 -0.51 4.44 4.54 1w03A1 PRO 190 HB2 0.01 0.10 -0.18 -0.04 2.28 2.17 1w03A1 PRO 190 HB3 -0.00 0.04 -0.02 -0.04 2.02 2.00 1w03A1 PRO 190 HG2 0.02 -0.06 -0.07 -0.04 2.03 1.89 1w03A1 PRO 190 HG3 -0.03 0.15 -0.00 -0.04 2.03 2.10 1w03A1 PRO 190 HD2 0.21 0.02 0.05 -0.04 3.68 3.92 1w03A1 PRO 190 HD3 0.00 0.31 -0.03 -0.04 3.65 3.90 1w03A1 TYR 191 H 0.21 0.07 0.05 -0.55 8.29 8.07 1w03A1 TYR 191 HA 0.14 0.09 0.55 -0.75 4.56 4.59 1w03A1 TYR 191 HB2 0.04 -0.16 0.01 -0.04 3.06 2.91 1w03A1 TYR 191 HB3 0.04 0.00 0.09 -0.04 2.98 3.07 1w03A1 TYR 191 HD2 0.04 0.06 -0.26 -0.04 7.15 6.94 1w03A1 TYR 191 HE2 0.04 0.02 -0.10 -0.04 6.85 6.77 1w03A1 LEU 192 H -0.22 0.21 -0.02 -0.55 8.37 7.79 1w03A1 LEU 192 HA -0.23 0.16 0.76 -0.75 4.35 4.28 1w03A1 LEU 192 HB2 -0.50 -0.06 -0.03 -0.04 1.64 1.00 1w03A1 LEU 192 HB3 -0.27 0.17 -0.16 -0.04 1.64 1.33 1w03A1 LEU 192 HG -0.22 0.00 -0.57 -0.04 1.64 0.82 1w03A1 LEU 192 HD13 -0.56 -0.00 -0.05 -0.04 0.93 0.28 1w03A1 LEU 192 HD23 -0.12 0.06 -0.05 -0.04 0.89 0.74 1w03A1 ASP 193 H -0.16 0.26 -0.06 -0.55 8.40 7.90 1w03A1 ASP 193 HA -0.06 0.04 0.76 -0.75 4.63 4.62 1w03A1 ASP 193 HB2 -0.17 0.01 -0.25 -0.04 2.71 2.26 1w03A1 ASP 193 HB3 0.02 0.01 0.06 -0.04 2.70 2.74 1w03A1 PRO 194 HA 0.03 0.05 0.34 -0.51 4.44 4.35 1w03A1 PRO 194 HB2 0.02 0.07 -0.06 -0.04 2.28 2.28 1w03A1 PRO 194 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 1w03A1 PRO 194 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 1w03A1 PRO 194 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1w03A1 PRO 194 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 1w03A1 PRO 194 HD3 0.00 0.09 0.26 -0.04 3.65 3.96 1w03A1 TYR 195 H 0.17 0.12 0.09 -0.55 8.29 8.12 1w03A1 TYR 195 HA 0.01 0.16 0.66 -0.75 4.56 4.64 1w03A1 TYR 195 HB2 0.19 0.05 0.11 -0.04 3.06 3.37 1w03A1 TYR 195 HB3 0.10 -0.05 -0.02 -0.04 2.98 2.97 1w03A1 TYR 195 HD2 0.05 -0.00 -0.24 -0.04 7.15 6.91 1w03A1 TYR 195 HE2 0.17 0.15 -0.07 -0.04 6.85 7.05 1w03A1 PRO 196 HA 0.00 0.01 0.25 -0.51 4.44 4.20 1w03A1 PRO 196 HB2 -0.02 0.04 -0.22 -0.04 2.28 2.04 1w03A1 PRO 196 HB3 -0.04 0.04 0.00 -0.04 2.02 1.98 1w03A1 PRO 196 HG2 -0.12 0.04 -0.06 -0.04 2.03 1.85 1w03A1 PRO 196 HG3 -0.15 -0.08 -0.06 -0.04 2.03 1.70 1w03A1 PRO 196 HD2 -0.78 0.11 0.10 -0.04 3.68 3.08 1w03A1 PRO 196 HD3 -0.22 0.26 0.13 -0.04 3.65 3.79 1w03A1 GLU 197 H -0.02 0.14 0.19 -0.55 8.60 8.35 1w03A1 GLU 197 HA -0.15 0.10 0.42 -0.75 4.29 3.91 1w03A1 GLU 197 HB2 -0.05 -0.05 0.16 -0.04 2.09 2.11 1w03A1 GLU 197 HB3 -0.08 0.06 0.05 -0.04 1.99 1.98 1w03A1 GLU 197 HG2 -0.09 0.04 0.11 -0.04 2.34 2.36 1w03A1 GLU 197 HG3 -0.07 -0.02 0.07 -0.04 2.34 2.28 1w03A1 ALA 198 H -0.02 0.06 -0.20 -0.55 8.40 7.69 1w03A1 ALA 198 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1w03A1 ALA 198 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1w03A1 ALA 199 H 0.02 0.21 -0.52 -0.55 8.40 7.57 1w03A1 ALA 199 HA 0.06 0.28 0.87 -0.75 4.34 4.80 1w03A1 ALA 199 HB3 0.13 -0.06 -0.10 -0.04 1.41 1.33 1w03A1 ILE 200 H -0.06 0.62 -0.26 -0.55 8.25 8.00 1w03A1 ILE 200 HA -0.08 0.20 0.96 -0.75 4.18 4.50 1w03A1 ILE 200 HB -0.32 0.04 0.15 -0.04 1.89 1.71 1w03A1 ILE 200 HG12 -1.23 -0.00 -0.21 -0.04 1.49 0.01 1w03A1 ILE 200 HG13 -0.27 0.08 -0.33 -0.04 1.21 0.65 1w03A1 ILE 200 HG23 -0.46 -0.00 -0.09 -0.04 0.93 0.34 1w03A1 ILE 200 HD13 -1.29 -0.05 -0.15 -0.04 0.88 -0.65 1w03A1 LYS 201 H 0.01 0.60 0.25 -0.55 8.42 8.72 1w03A1 LYS 201 HA -0.03 0.19 0.85 -0.75 4.32 4.57 1w03A1 LYS 201 HB2 0.00 -0.08 -0.10 -0.04 1.87 1.65 1w03A1 LYS 201 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.70 1w03A1 LYS 201 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1w03A1 LYS 201 HG3 -0.00 0.08 -0.29 -0.04 1.46 1.21 1w03A1 LYS 201 HD2 0.06 0.08 -0.24 -0.04 1.69 1.54 1w03A1 LYS 201 HD3 -0.03 -0.14 -0.22 -0.04 1.68 1.25 1w03A1 LYS 201 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 1w03A1 LYS 201 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1w03A1 THR 202 H -0.02 0.21 0.11 -0.55 8.28 8.03 1w03A1 THR 202 HA -0.02 0.23 0.94 -0.75 4.39 4.79 1w03A1 THR 202 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1w03A1 THR 202 HG23 -0.02 0.06 -0.19 -0.04 1.22 1.03 1w03A1 ALA 203 H -0.01 0.82 0.13 -0.55 8.40 8.80 1w03A1 ALA 203 HA 0.03 0.10 0.41 -0.75 4.34 4.13 1w03A1 ALA 203 HB3 -0.04 -0.04 0.06 -0.04 1.41 1.35 1w03A1 ALA 204 H 0.04 0.16 0.16 -0.55 8.40 8.20 1w03A1 ALA 204 HA 0.02 0.16 0.37 -0.75 4.34 4.13 1w03A1 ALA 204 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1w03A1 ASP 205 H -0.00 -0.03 -0.39 -0.55 8.40 7.43 1w03A1 ASP 205 HA 0.01 0.22 0.66 -0.75 4.63 4.76 1w03A1 ASP 205 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 1w03A1 ASP 205 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 1w03A1 GLY 206 H -0.00 0.58 -0.47 -0.55 8.43 8.00 1w03A1 GLY 206 HA2 -0.00 0.07 0.19 -0.51 4.01 3.75 1w03A1 GLY 206 HA3 0.00 0.14 0.50 -0.51 4.01 4.14 1w03A1 THR 207 H -0.01 -0.06 -0.41 -0.55 8.28 7.24 1w03A1 THR 207 HA 0.02 0.11 0.46 -0.75 4.39 4.21 1w03A1 THR 207 HB -0.05 -0.13 -0.03 -0.04 4.32 4.07 1w03A1 THR 207 HG23 -0.00 0.06 -0.14 -0.04 1.22 1.10 1w03A1 LYS 208 H 0.07 0.14 0.23 -0.55 8.42 8.31 1w03A1 LYS 208 HA 0.01 0.26 0.85 -0.75 4.32 4.68 1w03A1 LYS 208 HB2 0.29 -0.03 0.19 -0.04 1.87 2.27 1w03A1 LYS 208 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 1w03A1 LYS 208 HG2 -0.08 0.06 -0.01 -0.04 1.46 1.39 1w03A1 LYS 208 HG3 0.03 0.04 0.10 -0.04 1.46 1.58 1w03A1 LYS 208 HD2 0.13 -0.03 0.03 -0.04 1.69 1.78 1w03A1 LYS 208 HD3 -0.35 0.01 -0.01 -0.04 1.68 1.29 1w03A1 LYS 208 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 1w03A1 LYS 208 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1w03A1 LEU 209 H 0.04 0.89 0.35 -0.55 8.37 9.10 1w03A1 LEU 209 HA 0.12 0.04 1.08 -0.75 4.35 4.84 1w03A1 LEU 209 HB2 0.04 -0.04 -0.20 -0.04 1.64 1.40 1w03A1 LEU 209 HB3 0.08 0.09 -0.09 -0.04 1.64 1.67 1w03A1 LEU 209 HG 0.01 0.08 -0.34 -0.04 1.64 1.35 1w03A1 LEU 209 HD13 0.01 -0.01 -0.19 -0.04 0.93 0.70 1w03A1 LEU 209 HD23 -0.00 0.01 -0.39 -0.04 0.89 0.46 1w03A1 SER 210 H 0.14 0.57 0.04 -0.55 8.46 8.67 1w03A1 SER 210 HA 0.24 0.23 0.93 -0.75 4.49 5.15 1w03A1 SER 210 HB2 0.05 0.04 -0.07 -0.04 3.95 3.93 1w03A1 SER 210 HB3 0.40 -0.01 0.04 -0.04 3.93 4.31 1w03A1 PHE 211 H 0.21 0.33 0.15 -0.55 8.34 8.48 1w03A1 PHE 211 HA 0.05 0.15 0.52 -0.75 4.62 4.59 1w03A1 PHE 211 HB2 0.15 0.10 -0.23 -0.04 3.15 3.14 1w03A1 PHE 211 HB3 0.10 -0.12 -0.00 -0.04 3.06 3.00 1w03A1 PHE 211 HD2 0.00 0.03 -0.08 -0.04 7.28 7.19 1w03A1 PHE 211 HE2 -0.58 0.04 -0.11 -0.04 7.38 6.69 1w03A1 PHE 211 HZ -0.25 -0.03 -0.08 -0.04 7.32 6.92 1w03A1 GLU 212 H -0.70 0.23 0.09 -0.55 8.60 7.67 1w03A1 GLU 212 HA -0.01 -0.02 0.30 -0.75 4.29 3.81 1w03A1 GLU 212 HB2 -0.37 0.09 0.10 -0.04 2.09 1.87 1w03A1 GLU 212 HB3 -0.32 0.12 0.05 -0.04 1.99 1.81 1w03A1 GLU 212 HG2 -0.05 -0.05 -0.13 -0.04 2.34 2.07 1w03A1 GLU 212 HG3 -0.09 0.08 -0.02 -0.04 2.34 2.27 1w03A1 TRP 213 H 0.27 -0.02 0.12 -0.55 7.97 7.79 1w03A1 TRP 213 HA 0.08 0.37 0.48 -0.75 4.62 4.79 1w03A1 TRP 213 HB2 0.13 0.01 0.03 -0.04 3.23 3.36 1w03A1 TRP 213 HB3 0.09 -0.09 0.07 -0.04 3.23 3.26 1w03A1 TRP 213 HD1 0.01 -0.07 0.05 -0.04 7.22 7.17 1w03A1 TRP 213 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 1w03A1 TRP 213 HE3 0.03 0.04 -0.27 -0.04 7.59 7.36 1w03A1 TRP 213 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 1w03A1 TRP 213 HZ3 0.03 -0.02 -0.11 -0.04 7.13 6.99 1w03A1 TRP 213 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 1w03A1 HIS 214 H 0.03 0.48 0.43 -0.55 8.41 8.81 1w03A1 HIS 214 HA -0.13 0.00 0.27 -0.75 4.63 4.02 1w03A1 HIS 214 HB2 -0.05 0.01 0.13 -0.04 3.26 3.32 1w03A1 HIS 214 HB3 -0.18 0.16 0.03 -0.04 3.20 3.17 1w03A1 HIS 214 HD2 0.08 0.05 -0.60 -0.04 6.97 6.45 1w03A1 HIS 214 HE1 0.20 -0.09 -0.26 -0.04 7.75 7.57 1w03A1 GLU 215 H 0.13 0.15 0.14 -0.55 8.60 8.48 1w03A1 GLU 215 HA 0.06 0.32 0.73 -0.75 4.29 4.64 1w03A1 GLU 215 HB2 0.13 -0.05 0.04 -0.04 2.09 2.16 1w03A1 GLU 215 HB3 0.13 -0.03 0.01 -0.04 1.99 2.06 1w03A1 GLU 215 HG2 0.12 0.29 -0.13 -0.04 2.34 2.58 1w03A1 GLU 215 HG3 0.20 -0.10 -0.17 -0.04 2.34 2.23 1w03A1 ASP 216 H 0.22 0.25 0.06 -0.55 8.40 8.39 1w03A1 ASP 216 HA 0.30 0.15 0.41 -0.75 4.63 4.73 1w03A1 ASP 216 HB2 0.19 0.05 -0.09 -0.04 2.71 2.81 1w03A1 ASP 216 HB3 0.25 -0.03 -0.31 -0.04 2.70 2.57 1w03A1 VAL 217 H -0.00 0.24 0.05 -0.55 8.24 7.97 1w03A1 VAL 217 HA 0.08 0.05 0.74 -0.75 4.13 4.26 1w03A1 VAL 217 HB -0.22 0.02 0.14 -0.04 2.12 2.02 1w03A1 VAL 217 HG13 -0.37 -0.00 -0.10 -0.04 0.97 0.45 1w03A1 VAL 217 HG23 -0.13 0.05 -0.11 -0.04 0.95 0.71 1w03A1 SER 218 H 0.30 0.26 0.04 -0.55 8.46 8.51 1w03A1 SER 218 HA 0.28 0.09 0.27 -0.75 4.49 4.37 1w03A1 SER 218 HB2 0.10 0.11 0.00 -0.04 3.95 4.13 1w03A1 SER 218 HB3 0.25 0.15 -0.32 -0.04 3.93 3.97 1w03A1 LEU 219 H 0.04 0.74 0.29 -0.55 8.37 8.90 1w03A1 LEU 219 HA 0.09 -0.04 0.71 -0.75 4.35 4.35 1w03A1 LEU 219 HB2 -0.07 -0.06 0.09 -0.04 1.64 1.56 1w03A1 LEU 219 HB3 -0.24 0.10 0.20 -0.04 1.64 1.66 1w03A1 LEU 219 HG -0.45 0.04 -0.19 -0.04 1.64 0.99 1w03A1 LEU 219 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1w03A1 LEU 219 HD23 -0.36 -0.01 -0.09 -0.04 0.89 0.39 1w03A1 ILE 220 H -0.20 0.23 0.25 -0.55 8.25 7.98 1w03A1 ILE 220 HA -0.15 0.14 0.70 -0.75 4.18 4.11 1w03A1 ILE 220 HB -0.21 0.17 0.11 -0.04 1.89 1.93 1w03A1 ILE 220 HG12 -0.33 -0.10 -0.02 -0.04 1.49 1.00 1w03A1 ILE 220 HG13 -0.19 -0.02 -0.31 -0.04 1.21 0.64 1w03A1 ILE 220 HG23 -0.73 -0.02 -0.17 -0.04 0.93 -0.03 1w03A1 ILE 220 HD13 -0.12 0.01 -0.13 -0.04 0.88 0.60 1w03A1 THR 221 H -0.10 0.75 0.33 -0.55 8.28 8.71 1w03A1 THR 221 HA -0.08 0.16 0.99 -0.75 4.39 4.71 1w03A1 THR 221 HB -0.01 0.02 0.02 -0.04 4.32 4.31 1w03A1 THR 221 HG23 -0.13 0.00 -0.20 -0.04 1.22 0.85 1w03A1 VAL 222 H -0.07 0.62 0.27 -0.55 8.24 8.51 1w03A1 VAL 222 HA 0.01 0.18 0.86 -0.75 4.13 4.42 1w03A1 VAL 222 HB 0.11 0.03 0.23 -0.04 2.12 2.45 1w03A1 VAL 222 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.62 1w03A1 VAL 222 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 1w03A1 LEU 223 H 0.12 0.74 0.22 -0.55 8.37 8.90 1w03A1 LEU 223 HA 0.13 0.17 0.74 -0.75 4.35 4.64 1w03A1 LEU 223 HB2 -0.00 -0.06 -0.15 -0.04 1.64 1.38 1w03A1 LEU 223 HB3 0.02 0.13 0.11 -0.04 1.64 1.86 1w03A1 LEU 223 HG 0.00 -0.07 -0.45 -0.04 1.64 1.08 1w03A1 LEU 223 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 1w03A1 LEU 223 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.74 1w03A1 TYR 224 H 0.23 0.49 0.25 -0.55 8.29 8.70 1w03A1 TYR 224 HA -0.24 0.22 0.97 -0.75 4.56 4.76 1w03A1 TYR 224 HB2 -0.62 -0.02 0.08 -0.04 3.06 2.46 1w03A1 TYR 224 HB3 -0.08 0.05 0.16 -0.04 2.98 3.06 1w03A1 TYR 224 HD2 -0.16 -0.00 -0.19 -0.04 7.15 6.75 1w03A1 TYR 224 HE2 -0.03 0.07 -0.11 -0.04 6.85 6.73 1w03A1 GLN 225 H -0.66 0.29 0.16 -0.55 8.47 7.71 1w03A1 GLN 225 HA -0.24 0.24 0.78 -0.75 4.36 4.39 1w03A1 GLN 225 HB2 -0.18 -0.07 0.00 -0.04 2.15 1.86 1w03A1 GLN 225 HB3 -0.13 0.11 0.18 -0.04 2.02 2.14 1w03A1 GLN 225 HG2 -0.04 0.05 -0.11 -0.04 2.40 2.26 1w03A1 GLN 225 HG3 -0.06 -0.06 -0.23 -0.04 2.39 2.00 1w03A1 GLN 225 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1w03A1 GLN 225 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1w03A1 SER 226 H -0.12 0.43 0.28 -0.55 8.46 8.50 1w03A1 SER 226 HA -0.11 0.06 0.60 -0.75 4.49 4.28 1w03A1 SER 226 HB2 -0.02 0.07 0.09 -0.04 3.95 4.05 1w03A1 SER 226 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97 1w03A1 ASN 227 H -0.04 0.15 0.09 -0.55 8.53 8.18 1w03A1 ASN 227 HA -0.08 0.06 0.40 -0.75 4.76 4.37 1w03A1 ASN 227 HB2 -0.04 -0.05 0.14 -0.04 2.88 2.88 1w03A1 ASN 227 HB3 -0.03 0.05 0.21 -0.04 2.79 2.98 1w03A1 ASN 227 HD21 -0.04 0.02 0.01 -0.04 7.03 6.99 1w03A1 ASN 227 HD22 -0.03 0.01 0.05 -0.04 7.74 7.72 1w03A1 VAL 228 H -0.07 0.61 -0.30 -0.55 8.24 7.94 1w03A1 VAL 228 HA -0.06 0.10 0.67 -0.75 4.13 4.09 1w03A1 VAL 228 HB -0.06 -0.01 -0.07 -0.04 2.12 1.94 1w03A1 VAL 228 HG13 -0.09 0.05 -0.19 -0.04 0.97 0.70 1w03A1 VAL 228 HG23 -0.04 -0.02 -0.32 -0.04 0.95 0.53 1w03A1 GLN 229 H -0.06 0.10 0.02 -0.55 8.47 7.98 1w03A1 GLN 229 HA -0.05 -0.00 0.53 -0.75 4.36 4.09 1w03A1 GLN 229 HB2 -0.04 -0.07 0.13 -0.04 2.15 2.12 1w03A1 GLN 229 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 1w03A1 GLN 229 HG2 -0.03 0.18 0.07 -0.04 2.40 2.58 1w03A1 GLN 229 HG3 -0.03 -0.05 -0.07 -0.04 2.39 2.20 1w03A1 GLN 229 HE21 -0.03 0.08 -0.25 -0.04 6.97 6.73 1w03A1 GLN 229 HE22 -0.04 0.29 0.02 -0.04 7.69 7.92 1w03A1 ASN 230 H -0.06 -0.05 0.25 -0.55 8.53 8.12 1w03A1 ASN 230 HA -0.08 0.12 0.43 -0.75 4.76 4.48 1w03A1 ASN 230 HB2 -0.13 0.09 0.05 -0.04 2.88 2.85 1w03A1 ASN 230 HB3 -0.13 0.11 -0.24 -0.04 2.79 2.49 1w03A1 ASN 230 HD21 -0.07 -0.06 0.00 -0.04 7.03 6.87 1w03A1 ASN 230 HD22 -0.08 0.33 -0.03 -0.04 7.74 7.92 1w03A1 LEU 231 H -0.05 -0.03 0.22 -0.55 8.37 7.96 1w03A1 LEU 231 HA 0.02 0.23 0.60 -0.75 4.35 4.45 1w03A1 LEU 231 HB2 -0.11 -0.03 0.14 -0.04 1.64 1.60 1w03A1 LEU 231 HB3 -0.15 0.07 -0.02 -0.04 1.64 1.50 1w03A1 LEU 231 HG -0.03 -0.07 0.00 -0.04 1.64 1.51 1w03A1 LEU 231 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.74 1w03A1 LEU 231 HD23 0.13 0.04 -0.09 -0.04 0.89 0.93 1w03A1 GLN 232 H 0.07 0.53 0.38 -0.55 8.47 8.91 1w03A1 GLN 232 HA 0.02 0.25 0.80 -0.75 4.36 4.69 1w03A1 GLN 232 HB2 0.09 -0.07 -0.04 -0.04 2.15 2.09 1w03A1 GLN 232 HB3 0.19 -0.01 -0.13 -0.04 2.02 2.03 1w03A1 GLN 232 HG2 0.02 0.02 -0.27 -0.04 2.40 2.14 1w03A1 GLN 232 HG3 0.01 0.04 -0.39 -0.04 2.39 2.01 1w03A1 GLN 232 HE21 0.01 -0.02 -0.16 -0.04 6.97 6.76 1w03A1 GLN 232 HE22 0.01 0.00 -0.21 -0.04 7.69 7.45 1w03A1 VAL 233 H 0.06 0.48 0.27 -0.55 8.24 8.51 1w03A1 VAL 233 HA 0.23 0.27 1.11 -0.75 4.13 4.99 1w03A1 VAL 233 HB -0.09 -0.06 -0.08 -0.04 2.12 1.85 1w03A1 VAL 233 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 1w03A1 VAL 233 HG23 0.26 0.12 -0.09 -0.04 0.95 1.20 1w03A1 GLU 234 H 0.03 0.76 0.27 -0.55 8.60 9.12 1w03A1 GLU 234 HA -0.57 0.01 0.51 -0.75 4.29 3.48 1w03A1 GLU 234 HB2 -1.11 -0.08 -0.02 -0.04 2.09 0.84 1w03A1 GLU 234 HB3 -0.26 0.01 0.13 -0.04 1.99 1.83 1w03A1 GLU 234 HG2 -0.29 0.08 -0.18 -0.04 2.34 1.91 1w03A1 GLU 234 HG3 -0.62 -0.07 -0.06 -0.04 2.34 1.54 1w03A1 THR 235 H -0.18 0.50 0.16 -0.55 8.28 8.21 1w03A1 THR 235 HA -0.06 0.26 0.71 -0.75 4.39 4.55 1w03A1 THR 235 HB -0.02 -0.06 0.18 -0.04 4.32 4.37 1w03A1 THR 235 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.05 1w03A1 ALA 236 H -0.04 0.21 0.17 -0.55 8.40 8.19 1w03A1 ALA 236 HA -0.06 0.12 0.41 -0.75 4.34 4.06 1w03A1 ALA 236 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1w03A1 ALA 237 H -0.03 0.02 -0.16 -0.55 8.40 7.68 1w03A1 GLY 238 H -0.08 0.43 -0.54 -0.55 8.43 7.70 1w03A1 GLY 238 HA2 -0.11 0.03 0.26 -0.51 4.01 3.69 1w03A1 GLY 238 HA3 -0.02 0.15 0.64 -0.51 4.01 4.28 1w03A1 TYR 239 H 0.14 0.09 0.12 -0.55 8.29 8.09 1w03A1 TYR 239 HA 0.01 0.21 0.41 -0.75 4.56 4.43 1w03A1 TYR 239 HB2 0.01 -0.04 0.08 -0.04 3.06 3.06 1w03A1 TYR 239 HB3 0.02 0.03 -0.16 -0.04 2.98 2.83 1w03A1 TYR 239 HD2 0.02 0.00 -0.26 -0.04 7.15 6.86 1w03A1 TYR 239 HE2 0.01 0.01 -0.18 -0.04 6.85 6.65 1w03A1 GLN 240 H 0.08 0.56 0.33 -0.55 8.47 8.90 1w03A1 GLN 240 HA 0.05 0.23 0.91 -0.75 4.36 4.79 1w03A1 GLN 240 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.03 1w03A1 GLN 240 HB3 0.01 0.02 -0.31 -0.04 2.02 1.71 1w03A1 GLN 240 HG2 0.02 0.01 -0.26 -0.04 2.40 2.13 1w03A1 GLN 240 HG3 0.01 0.08 -0.56 -0.04 2.39 1.88 1w03A1 GLN 240 HE21 0.00 -0.07 -0.07 -0.04 6.97 6.79 1w03A1 GLN 240 HE22 0.00 0.04 -0.16 -0.04 7.69 7.54 1w03A1 ASP 241 H 0.02 0.49 0.12 -0.55 8.40 8.47 1w03A1 ASP 241 HA -0.00 0.18 0.57 -0.75 4.63 4.62 1w03A1 ASP 241 HB2 -0.00 -0.01 -0.00 -0.04 2.71 2.66 1w03A1 ASP 241 HB3 -0.01 -0.02 -0.18 -0.04 2.70 2.45 1w03A1 ILE 242 H -0.07 0.73 0.25 -0.55 8.25 8.61 1w03A1 ILE 242 HA -0.06 0.08 0.79 -0.75 4.18 4.23 1w03A1 ILE 242 HB -0.18 -0.06 0.04 -0.04 1.89 1.65 1w03A1 ILE 242 HG12 -0.33 0.02 -0.15 -0.04 1.49 0.99 1w03A1 ILE 242 HG13 -0.24 -0.00 -0.22 -0.04 1.21 0.71 1w03A1 ILE 242 HG23 -0.17 0.02 -0.21 -0.04 0.93 0.54 1w03A1 ILE 242 HD13 -1.07 -0.00 -0.21 -0.04 0.88 -0.44 1w03A1 GLU 243 H 0.03 0.17 0.10 -0.55 8.60 8.34 1w03A1 GLU 243 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1w03A1 GLU 243 HB2 0.05 0.00 0.06 -0.04 2.09 2.17 1w03A1 GLU 243 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 1w03A1 GLU 243 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 1w03A1 GLU 243 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1w03A1 ALA 244 H -0.02 0.05 0.13 -0.55 8.40 8.02 1w03A1 ALA 244 HA 0.05 0.13 0.53 -0.75 4.34 4.29 1w03A1 ALA 244 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.22 1w03A1 ASP 245 H -0.11 0.27 -0.03 -0.55 8.40 7.98 1w03A1 ASP 245 HA -0.21 0.08 0.40 -0.75 4.63 4.15 1w03A1 ASP 245 HB2 -0.70 0.18 -0.14 -0.04 2.71 2.01 1w03A1 ASP 245 HB3 -1.45 0.03 0.10 -0.04 2.70 1.34 1w03A1 ASP 246 H -0.11 0.17 -0.01 -0.55 8.40 7.90 1w03A1 ASP 246 HA -0.24 0.34 0.62 -0.75 4.63 4.60 1w03A1 ASP 246 HB2 -0.02 0.04 0.22 -0.04 2.71 2.90 1w03A1 ASP 246 HB3 -0.14 -0.03 -0.03 -0.04 2.70 2.46 1w03A1 THR 247 H -0.07 -0.00 -0.53 -0.55 8.28 7.13 1w03A1 THR 247 HA 0.12 0.17 0.89 -0.75 4.39 4.81 1w03A1 THR 247 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 1w03A1 THR 247 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 1w03A1 GLY 248 H -0.04 0.25 0.02 -0.55 8.43 8.12 1w03A1 GLY 248 HA2 0.42 0.11 0.85 -0.51 4.01 4.88 1w03A1 GLY 248 HA3 0.17 0.00 0.28 -0.51 4.01 3.95 1w03A1 TYR 249 H 0.43 0.45 0.29 -0.55 8.29 8.91 1w03A1 TYR 249 HA 0.13 0.34 1.02 -0.75 4.56 5.30 1w03A1 TYR 249 HB2 0.04 -0.07 0.13 -0.04 3.06 3.12 1w03A1 TYR 249 HB3 0.00 0.03 -0.14 -0.04 2.98 2.83 1w03A1 TYR 249 HD2 -0.33 -0.04 -0.39 -0.04 7.15 6.35 1w03A1 TYR 249 HE2 -0.14 -0.00 -0.13 -0.04 6.85 6.54 1w03A1 LEU 250 H 0.08 0.64 0.30 -0.55 8.37 8.85 1w03A1 LEU 250 HA -0.46 0.15 0.82 -0.75 4.35 4.11 1w03A1 LEU 250 HB2 -0.28 -0.03 0.07 -0.04 1.64 1.36 1w03A1 LEU 250 HB3 -0.08 -0.04 0.13 -0.04 1.64 1.61 1w03A1 LEU 250 HG -0.01 0.08 -0.16 -0.04 1.64 1.50 1w03A1 LEU 250 HD13 -0.71 0.03 -0.11 -0.04 0.93 0.10 1w03A1 LEU 250 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 1w03A1 ILE 251 H -0.44 0.66 0.45 -0.55 8.25 8.37 1w03A1 ILE 251 HA -0.20 0.38 1.14 -0.75 4.18 4.75 1w03A1 ILE 251 HB -1.61 -0.03 0.06 -0.04 1.89 0.26 1w03A1 ILE 251 HG12 -0.52 0.08 0.01 -0.04 1.49 1.02 1w03A1 ILE 251 HG13 -0.37 -0.06 -0.05 -0.04 1.21 0.69 1w03A1 ILE 251 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.76 1w03A1 ILE 251 HD13 -0.04 0.00 -0.29 -0.04 0.88 0.50 1w03A1 ASN 252 H -0.19 0.39 0.37 -0.55 8.53 8.55 1w03A1 ASN 252 HA -0.30 0.22 0.52 -0.75 4.76 4.45 1w03A1 ASN 252 HB2 -0.75 0.16 0.28 -0.04 2.88 2.54 1w03A1 ASN 252 HB3 -1.36 0.04 0.11 -0.04 2.79 1.54 1w03A1 ASN 252 HD21 -0.03 -0.15 -0.18 -0.04 7.03 6.63 1w03A1 ASN 252 HD22 -0.20 0.40 -0.13 -0.04 7.74 7.77 1w03A1 CYS 253 H -0.20 0.36 0.25 -0.55 8.50 8.36 1w03A1 CYS 253 HA -0.18 0.04 0.97 -0.75 4.58 4.65 1w03A1 CYS 253 HB2 -0.06 0.23 0.02 -0.04 2.97 3.11 1w03A1 CYS 253 HB3 -0.07 0.03 0.06 -0.04 2.97 2.95 1w03A1 GLY 254 H -0.04 0.58 0.08 -0.55 8.43 8.50 1w03A1 GLY 254 HA2 0.09 0.12 0.74 -0.51 4.01 4.46 1w03A1 GLY 254 HA3 0.12 -0.00 0.15 -0.51 4.01 3.77 1w03A1 SER 255 H 0.19 0.61 0.30 -0.55 8.46 9.02 1w03A1 SER 255 HA 0.08 0.04 0.33 -0.75 4.49 4.19 1w03A1 SER 255 HB2 0.15 -0.00 0.09 -0.04 3.95 4.15 1w03A1 SER 255 HB3 0.15 0.05 0.09 -0.04 3.93 4.18 1w03A1 TYR 256 H 0.12 0.26 -0.21 -0.55 8.29 7.92 1w03A1 TYR 256 HA -0.46 0.10 0.64 -0.75 4.56 4.09 1w03A1 TYR 256 HB2 -1.15 -0.03 -0.04 -0.04 3.06 1.79 1w03A1 TYR 256 HB3 -0.13 0.01 -0.06 -0.04 2.98 2.76 1w03A1 TYR 256 HD2 -0.71 -0.00 -0.08 -0.04 7.15 6.31 1w03A1 TYR 256 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.71 1w03A1 MET 257 H 0.02 0.38 0.04 -0.55 8.47 8.35 1w03A1 MET 257 HA -0.04 -0.00 0.48 -0.75 4.52 4.20 1w03A1 MET 257 HB2 -0.14 0.07 0.22 -0.04 2.15 2.25 1w03A1 MET 257 HB3 -0.04 0.19 0.14 -0.04 2.03 2.28 1w03A1 MET 257 HG2 -0.07 -0.00 -0.02 -0.04 2.63 2.50 1w03A1 MET 257 HG3 0.08 0.06 -0.14 -0.04 2.56 2.52 1w03A1 MET 257 HE3 -0.86 -0.01 -0.09 -0.04 2.10 1.10 1w03A1 ALA 258 H -0.00 0.24 -0.17 -0.55 8.40 7.92 1w03A1 ALA 258 HA -0.00 0.26 0.39 -0.75 4.34 4.24 1w03A1 ALA 258 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 1w03A1 HIS 259 H -0.03 0.41 -0.30 -0.55 8.41 7.94 1w03A1 HIS 259 HA -0.12 0.01 0.44 -0.75 4.63 4.21 1w03A1 HIS 259 HB2 -0.18 0.03 0.17 -0.04 3.26 3.24 1w03A1 HIS 259 HB3 -0.47 0.13 0.18 -0.04 3.20 2.99 1w03A1 HIS 259 HD2 -0.43 -0.01 -0.07 -0.04 6.97 6.42 1w03A1 HIS 259 HE1 -0.04 -0.11 0.05 -0.04 7.75 7.60 1w03A1 LEU 260 H -0.23 0.42 -0.17 -0.55 8.37 7.85 1w03A1 LEU 260 HA -0.28 0.02 0.44 -0.75 4.35 3.78 1w03A1 LEU 260 HB2 -0.04 0.10 0.13 -0.04 1.64 1.79 1w03A1 LEU 260 HB3 0.09 -0.03 -0.08 -0.04 1.64 1.59 1w03A1 LEU 260 HG -0.45 0.19 0.07 -0.04 1.64 1.42 1w03A1 LEU 260 HD13 0.36 -0.05 -0.08 -0.04 0.93 1.12 1w03A1 LEU 260 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.73 1w03A1 THR 261 H -0.22 0.42 -0.21 -0.55 8.28 7.72 1w03A1 THR 261 HA -0.83 0.27 0.78 -0.75 4.39 3.85 1w03A1 THR 261 HB -0.23 -0.04 0.18 -0.04 4.32 4.19 1w03A1 THR 261 HG23 -0.17 0.04 -0.02 -0.04 1.22 1.03 1w03A1 ASN 262 H -0.29 0.31 -0.56 -0.55 8.53 7.44 1w03A1 ASN 262 HA -0.15 0.04 0.30 -0.75 4.76 4.21 1w03A1 ASN 262 HB2 -0.16 0.00 -0.09 -0.04 2.88 2.59 1w03A1 ASN 262 HB3 -0.13 0.06 0.06 -0.04 2.79 2.73 1w03A1 ASN 262 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.94 1w03A1 ASN 262 HD22 -0.06 0.00 0.05 -0.04 7.74 7.70 1w03A1 ASN 263 H -0.07 0.55 -0.21 -0.55 8.53 8.26 1w03A1 ASN 263 HA 0.00 -0.03 0.06 -0.75 4.76 4.05 1w03A1 ASN 263 HB2 -0.01 -0.05 -0.54 -0.04 2.88 2.24 1w03A1 ASN 263 HB3 0.01 0.05 0.05 -0.04 2.79 2.86 1w03A1 ASN 263 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.95 1w03A1 ASN 263 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1w03A1 TYR 264 H 0.03 0.55 -0.51 -0.55 8.29 7.81 1w03A1 TYR 264 HA -0.01 0.04 0.41 -0.75 4.56 4.25 1w03A1 TYR 264 HB2 -0.11 -0.02 0.07 -0.04 3.06 2.96 1w03A1 TYR 264 HB3 -0.23 -0.01 0.11 -0.04 2.98 2.82 1w03A1 TYR 264 HD2 -0.30 -0.03 -0.06 -0.04 7.15 6.72 1w03A1 TYR 264 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 1w03A1 TYR 265 H 0.05 0.07 -0.19 -0.55 8.29 7.67 1w03A1 TYR 265 HA -0.13 0.31 0.77 -0.75 4.56 4.76 1w03A1 TYR 265 HB2 0.02 -0.09 0.03 -0.04 3.06 2.98 1w03A1 TYR 265 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 1w03A1 TYR 265 HD2 -0.09 0.10 -0.23 -0.04 7.15 6.90 1w03A1 TYR 265 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.68 1w03A1 LYS 266 H 0.03 0.34 -0.14 -0.55 8.42 8.09 1w03A1 LYS 266 HA 0.03 -0.07 0.47 -0.75 4.32 4.00 1w03A1 LYS 266 HB2 -0.00 0.08 -0.07 -0.04 1.87 1.84 1w03A1 LYS 266 HB3 0.01 -0.04 -0.10 -0.04 1.79 1.63 1w03A1 LYS 266 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1w03A1 LYS 266 HG3 0.01 0.16 0.01 -0.04 1.46 1.59 1w03A1 LYS 266 HD2 0.00 -0.09 -0.01 -0.04 1.69 1.55 1w03A1 LYS 266 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1w03A1 LYS 266 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1w03A1 LYS 266 HE3 -0.01 -0.10 0.01 -0.04 2.99 2.85 1w03A1 ALA 267 H 0.03 0.06 0.05 -0.55 8.40 7.99 1w03A1 ALA 267 HA -0.01 0.29 0.58 -0.75 4.34 4.44 1w03A1 ALA 267 HB3 0.07 -0.05 -0.13 -0.04 1.41 1.26 1w03A1 PRO 268 HA 0.05 0.01 0.40 -0.51 4.44 4.40 1w03A1 PRO 268 HB2 0.22 -0.03 -0.09 -0.04 2.28 2.33 1w03A1 PRO 268 HB3 0.01 0.27 0.15 -0.04 2.02 2.41 1w03A1 PRO 268 HG2 -0.54 -0.11 0.12 -0.04 2.03 1.46 1w03A1 PRO 268 HG3 -0.55 0.22 0.18 -0.04 2.03 1.85 1w03A1 PRO 268 HD2 -0.15 0.24 0.36 -0.04 3.68 4.10 1w03A1 PRO 268 HD3 -0.14 0.38 0.29 -0.04 3.65 4.13 1w03A1 ILE 269 H 0.09 0.11 0.23 -0.55 8.25 8.13 1w03A1 ILE 269 HA 0.14 0.28 0.67 -0.75 4.18 4.52 1w03A1 ILE 269 HB 0.02 -0.05 0.21 -0.04 1.89 2.03 1w03A1 ILE 269 HG12 0.05 0.05 0.09 -0.04 1.49 1.63 1w03A1 ILE 269 HG13 -0.04 -0.05 0.00 -0.04 1.21 1.09 1w03A1 ILE 269 HG23 0.24 -0.03 -0.10 -0.04 0.93 1.00 1w03A1 ILE 269 HD13 0.29 0.01 -0.15 -0.04 0.88 0.99 1w03A1 HIS 270 H -0.27 0.53 0.43 -0.55 8.41 8.55 1w03A1 HIS 270 HA 0.27 0.13 0.75 -0.75 4.63 5.03 1w03A1 HIS 270 HB2 0.13 -0.01 0.20 -0.04 3.26 3.54 1w03A1 HIS 270 HB3 0.26 0.01 0.00 -0.04 3.20 3.42 1w03A1 HIS 270 HD2 0.24 -0.04 -0.20 -0.04 6.97 6.93 1w03A1 HIS 270 HE1 0.03 -0.16 -0.05 -0.04 7.75 7.53 1w03A1 ARG 271 H 0.26 0.49 0.35 -0.55 8.46 9.01 1w03A1 ARG 271 HA 0.30 0.30 0.35 -0.75 4.34 4.54 1w03A1 ARG 271 HB2 0.12 0.07 -0.05 -0.04 1.90 2.00 1w03A1 ARG 271 HB3 0.20 -0.05 -0.37 -0.04 1.80 1.55 1w03A1 ARG 271 HG2 -0.01 -0.02 -0.13 -0.04 1.67 1.47 1w03A1 ARG 271 HG3 -0.02 0.04 -0.38 -0.04 1.67 1.26 1w03A1 ARG 271 HD2 -0.18 -0.02 -0.14 -0.04 3.22 2.84 1w03A1 ARG 271 HD3 -0.61 -0.02 -0.16 -0.04 3.22 2.38 1w03A1 VAL 272 H 0.20 0.73 0.20 -0.55 8.24 8.81 1w03A1 VAL 272 HA 0.08 0.13 0.74 -0.75 4.13 4.32 1w03A1 VAL 272 HB 0.22 -0.07 0.15 -0.04 2.12 2.37 1w03A1 VAL 272 HG13 -0.14 0.02 -0.17 -0.04 0.97 0.64 1w03A1 VAL 272 HG23 0.21 0.01 -0.20 -0.04 0.95 0.92 1w03A1 LYS 273 H 0.00 0.67 0.22 -0.55 8.42 8.75 1w03A1 LYS 273 HA 0.05 0.07 0.59 -0.75 4.32 4.27 1w03A1 LYS 273 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.86 1w03A1 LYS 273 HB3 -0.01 0.11 -0.00 -0.04 1.79 1.85 1w03A1 LYS 273 HG2 -0.00 -0.07 -0.07 -0.04 1.46 1.27 1w03A1 LYS 273 HG3 -0.01 0.12 -0.04 -0.04 1.46 1.49 1w03A1 LYS 273 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.62 1w03A1 LYS 273 HD3 -0.01 -0.07 -0.12 -0.04 1.68 1.45 1w03A1 LYS 273 HE2 -0.02 0.01 -0.27 -0.04 2.99 2.67 1w03A1 LYS 273 HE3 -0.05 0.05 -0.16 -0.04 2.99 2.79 1w03A1 TRP 274 H 0.21 0.70 0.22 -0.55 7.97 8.55 1w03A1 TRP 274 HA -0.09 0.06 0.44 -0.75 4.62 4.27 1w03A1 TRP 274 HB2 -0.07 0.11 -0.41 -0.04 3.23 2.82 1w03A1 TRP 274 HB3 -0.10 -0.03 -0.21 -0.04 3.23 2.85 1w03A1 TRP 274 HD1 -0.28 0.07 -0.11 -0.04 7.22 6.86 1w03A1 TRP 274 HE1 -3.00 -0.01 -0.19 -0.04 10.20 6.96 1w03A1 TRP 274 HE3 -0.11 0.00 -0.05 -0.04 7.59 7.39 1w03A1 TRP 274 HZ2 -0.37 -0.01 -0.07 -0.04 7.44 6.95 1w03A1 TRP 274 HZ3 -0.08 -0.01 -0.03 -0.04 7.13 6.97 1w03A1 TRP 274 HH2 -0.10 -0.02 -0.03 -0.04 7.19 7.00 1w03A1 VAL 275 H -0.49 0.27 0.13 -0.55 8.24 7.61 1w03A1 VAL 275 HA -0.90 0.14 0.68 -0.75 4.13 3.29 1w03A1 VAL 275 HB -0.28 -0.01 -0.02 -0.04 2.12 1.77 1w03A1 VAL 275 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.46 1w03A1 VAL 275 HG23 -0.22 0.08 -0.23 -0.04 0.95 0.54 1w03A1 ASN 276 H -0.95 0.14 -0.01 -0.55 8.53 7.17 1w03A1 ASN 276 HA -0.13 0.22 0.81 -0.75 4.76 4.91 1w03A1 ASN 276 HB2 -0.30 0.01 0.07 -0.04 2.88 2.61 1w03A1 ASN 276 HB3 -0.09 -0.03 0.22 -0.04 2.79 2.85 1w03A1 ASN 276 HD21 -0.02 0.35 0.07 -0.04 7.03 7.39 1w03A1 ASN 276 HD22 0.20 -0.06 0.05 -0.04 7.74 7.90 1w03A1 ALA 277 H 0.06 0.62 0.08 -0.55 8.40 8.61 1w03A1 ALA 277 HA 0.14 0.01 0.63 -0.75 4.34 4.38 1w03A1 ALA 277 HB3 -0.04 0.03 -0.28 -0.04 1.41 1.08 1w03A1 GLU 278 H 0.08 0.11 0.09 -0.55 8.60 8.33 1w03A1 GLU 278 HA 0.12 0.22 0.68 -0.75 4.29 4.56 1w03A1 GLU 278 HB2 0.11 -0.07 0.17 -0.04 2.09 2.26 1w03A1 GLU 278 HB3 0.04 -0.02 0.21 -0.04 1.99 2.17 1w03A1 GLU 278 HG2 0.05 -0.01 0.02 -0.04 2.34 2.35 1w03A1 GLU 278 HG3 0.07 0.03 -0.14 -0.04 2.34 2.27 1w03A1 ARG 279 H 0.13 0.85 0.41 -0.55 8.46 9.29 1w03A1 ARG 279 HA 0.08 0.06 0.76 -0.75 4.34 4.48 1w03A1 ARG 279 HB2 0.03 -0.15 0.07 -0.04 1.90 1.82 1w03A1 ARG 279 HB3 0.02 0.01 -0.39 -0.04 1.80 1.41 1w03A1 ARG 279 HG2 0.09 0.23 -0.07 -0.04 1.67 1.88 1w03A1 ARG 279 HG3 0.12 -0.04 -0.25 -0.04 1.67 1.46 1w03A1 ARG 279 HD2 -0.06 -0.02 -0.14 -0.04 3.22 2.96 1w03A1 ARG 279 HD3 -0.07 -0.02 -0.20 -0.04 3.22 2.89 1w03A1 GLN 280 H 0.10 0.05 0.23 -0.55 8.47 8.29 1w03A1 GLN 280 HA 0.19 0.43 1.08 -0.75 4.36 5.30 1w03A1 GLN 280 HB2 0.22 -0.15 0.08 -0.04 2.15 2.26 1w03A1 GLN 280 HB3 0.24 0.07 -0.02 -0.04 2.02 2.26 1w03A1 GLN 280 HG2 0.26 0.12 -0.14 -0.04 2.40 2.59 1w03A1 GLN 280 HG3 0.16 -0.09 -0.25 -0.04 2.39 2.17 1w03A1 GLN 280 HE21 0.08 0.35 0.17 -0.04 6.97 7.53 1w03A1 GLN 280 HE22 0.17 0.02 -0.10 -0.04 7.69 7.74 1w03A1 SER 281 H 0.19 0.64 0.25 -0.55 8.46 9.00 1w03A1 SER 281 HA 0.08 0.14 0.80 -0.75 4.49 4.76 1w03A1 SER 281 HB2 0.22 -0.00 -0.02 -0.04 3.95 4.10 1w03A1 SER 281 HB3 0.20 0.01 0.15 -0.04 3.93 4.25 1w03A1 LEU 282 H 0.14 0.76 0.19 -0.55 8.37 8.91 1w03A1 LEU 282 HA 0.12 0.49 1.14 -0.75 4.35 5.35 1w03A1 LEU 282 HB2 0.23 -0.11 0.24 -0.04 1.64 1.96 1w03A1 LEU 282 HB3 0.13 0.01 0.12 -0.04 1.64 1.87 1w03A1 LEU 282 HG 0.30 -0.03 -0.23 -0.04 1.64 1.65 1w03A1 LEU 282 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1w03A1 LEU 282 HD23 0.20 0.04 -0.14 -0.04 0.89 0.95 1w03A1 PRO 283 HA -0.07 0.06 0.66 -0.51 4.44 4.58 1w03A1 PRO 283 HB2 -1.26 -0.00 -0.17 -0.04 2.28 0.80 1w03A1 PRO 283 HB3 -0.29 0.00 -0.04 -0.04 2.02 1.65 1w03A1 PRO 283 HG2 -0.13 -0.05 0.08 -0.04 2.03 1.89 1w03A1 PRO 283 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.00 1w03A1 PRO 283 HD2 0.03 0.47 0.24 -0.04 3.68 4.38 1w03A1 PRO 283 HD3 0.03 0.02 -0.29 -0.04 3.65 3.37 1w03A1 PHE 284 H -0.05 0.41 0.20 -0.55 8.34 8.35 1w03A1 PHE 284 HA -0.23 0.36 0.91 -0.75 4.62 4.90 1w03A1 PHE 284 HB2 -0.13 0.01 0.10 -0.04 3.15 3.09 1w03A1 PHE 284 HB3 -0.17 -0.06 0.28 -0.04 3.06 3.07 1w03A1 PHE 284 HD2 -0.26 -0.00 -0.15 -0.04 7.28 6.82 1w03A1 PHE 284 HE2 -0.61 -0.02 -0.18 -0.04 7.38 6.52 1w03A1 PHE 284 HZ -0.22 -0.04 -0.11 -0.04 7.32 6.91 1w03A1 PHE 285 H -0.29 0.57 0.17 -0.55 8.34 8.24 1w03A1 PHE 285 HA -0.16 0.07 0.75 -0.75 4.62 4.54 1w03A1 PHE 285 HB2 -0.16 -0.03 0.18 -0.04 3.15 3.10 1w03A1 PHE 285 HB3 -0.08 0.08 0.04 -0.04 3.06 3.06 1w03A1 PHE 285 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.07 1w03A1 PHE 285 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.21 1w03A1 PHE 285 HZ -0.03 0.04 -0.11 -0.04 7.32 7.17 1w03A1 VAL 286 H -0.17 0.57 0.33 -0.55 8.24 8.41 1w03A1 VAL 286 HA -0.46 0.08 0.69 -0.75 4.13 3.68 1w03A1 VAL 286 HB -0.29 -0.03 0.29 -0.04 2.12 2.04 1w03A1 VAL 286 HG13 -0.85 -0.01 -0.11 -0.04 0.97 -0.04 1w03A1 VAL 286 HG23 -0.20 0.03 -0.05 -0.04 0.95 0.69 1w03A1 ASN 287 H -0.13 0.28 0.19 -0.55 8.53 8.33 1w03A1 ASN 287 HA -0.34 0.04 0.81 -0.75 4.76 4.52 1w03A1 ASN 287 HB2 0.02 -0.05 -0.47 -0.04 2.88 2.33 1w03A1 ASN 287 HB3 0.10 0.03 -0.11 -0.04 2.79 2.77 1w03A1 ASN 287 HD21 0.04 0.01 -0.08 -0.04 7.03 6.96 1w03A1 ASN 287 HD22 0.05 0.43 -0.22 -0.04 7.74 7.95 1w03A1 LEU 288 H -1.87 0.09 0.06 -0.55 8.37 6.10 1w03A1 LEU 288 HA 0.01 0.18 0.52 -0.75 4.35 4.31 1w03A1 LEU 288 HB2 -0.72 0.00 0.13 -0.04 1.64 1.02 1w03A1 LEU 288 HB3 -0.08 -0.02 0.25 -0.04 1.64 1.75 1w03A1 LEU 288 HG -0.60 -0.07 -0.04 -0.04 1.64 0.88 1w03A1 LEU 288 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1w03A1 LEU 288 HD23 -0.02 0.01 -0.32 -0.04 0.89 0.52 1w03A1 GLY 289 H 0.10 0.25 0.26 -0.55 8.43 8.49 1w03A1 GLY 289 HA2 0.23 0.35 0.71 -0.51 4.01 4.79 1w03A1 GLY 289 HA3 0.20 0.02 0.34 -0.51 4.01 4.06 1w03A1 TYR 290 H 0.41 0.28 0.17 -0.55 8.29 8.60 1w03A1 TYR 290 HA 0.18 0.05 0.27 -0.75 4.56 4.30 1w03A1 TYR 290 HB2 0.38 0.12 0.14 -0.04 3.06 3.67 1w03A1 TYR 290 HB3 0.20 -0.03 0.09 -0.04 2.98 3.20 1w03A1 TYR 290 HD2 0.11 0.01 -0.07 -0.04 7.15 7.16 1w03A1 TYR 290 HE2 0.06 0.05 -0.05 -0.04 6.85 6.86 1w03A1 ASP 291 H 0.25 0.08 -0.16 -0.55 8.40 8.01 1w03A1 ASP 291 HA 0.05 0.17 0.81 -0.75 4.63 4.90 1w03A1 ASP 291 HB2 0.16 -0.02 0.01 -0.04 2.71 2.81 1w03A1 ASP 291 HB3 0.11 0.04 0.10 -0.04 2.70 2.91 1w03A1 SER 292 H 0.14 0.32 -0.33 -0.55 8.46 8.05 1w03A1 SER 292 HA 0.18 0.07 0.46 -0.75 4.49 4.44 1w03A1 SER 292 HB2 0.07 0.02 0.21 -0.04 3.95 4.21 1w03A1 SER 292 HB3 0.03 0.08 0.09 -0.04 3.93 4.08 1w03A1 VAL 293 H 0.05 0.24 0.23 -0.55 8.24 8.21 1w03A1 VAL 293 HA 0.11 0.21 0.77 -0.75 4.13 4.46 1w03A1 VAL 293 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 1w03A1 VAL 293 HG13 0.07 -0.00 -0.28 -0.04 0.97 0.71 1w03A1 VAL 293 HG23 0.06 0.05 -0.18 -0.04 0.95 0.84 1w03A1 ILE 294 H 0.11 0.24 0.07 -0.55 8.25 8.11 1w03A1 ILE 294 HA -0.11 0.12 0.86 -0.75 4.18 4.31 1w03A1 ILE 294 HB 0.10 -0.03 0.06 -0.04 1.89 1.99 1w03A1 ILE 294 HG12 -0.54 0.10 -0.02 -0.04 1.49 0.98 1w03A1 ILE 294 HG13 -0.47 -0.17 -0.32 -0.04 1.21 0.21 1w03A1 ILE 294 HG23 0.07 0.04 -0.16 -0.04 0.93 0.85 1w03A1 ILE 294 HD13 0.07 -0.00 -0.05 -0.04 0.88 0.85 1w03A1 ASP 295 H 0.04 0.10 0.07 -0.55 8.40 8.06 1w03A1 ASP 295 HA 0.06 0.08 0.63 -0.75 4.63 4.64 1w03A1 ASP 295 HB2 0.09 -0.00 0.10 -0.04 2.71 2.85 1w03A1 ASP 295 HB3 0.06 0.10 0.10 -0.04 2.70 2.92 1w03A1 PRO 296 HA -0.05 0.10 0.64 -0.51 4.44 4.63 1w03A1 PRO 296 HB2 -0.14 -0.03 -0.05 -0.04 2.28 2.02 1w03A1 PRO 296 HB3 -0.39 0.16 0.09 -0.04 2.02 1.85 1w03A1 PRO 296 HG2 -0.09 0.02 -0.50 -0.04 2.03 1.43 1w03A1 PRO 296 HG3 -0.20 0.02 -0.08 -0.04 2.03 1.73 1w03A1 PRO 296 HD2 0.02 0.06 0.13 -0.04 3.68 3.85 1w03A1 PRO 296 HD3 0.04 0.14 0.26 -0.04 3.65 4.05 1w03A1 PHE 297 H -0.34 0.75 0.40 -0.55 8.34 8.60 1w03A1 PHE 297 HA -0.06 0.09 0.69 -0.75 4.62 4.58 1w03A1 PHE 297 HB2 -0.08 0.07 0.17 -0.04 3.15 3.26 1w03A1 PHE 297 HB3 -0.03 0.01 -0.13 -0.04 3.06 2.87 1w03A1 PHE 297 HD2 -0.05 0.05 -0.12 -0.04 7.28 7.11 1w03A1 PHE 297 HE2 -0.05 -0.01 -0.06 -0.04 7.38 7.22 1w03A1 PHE 297 HZ -0.16 -0.06 -0.07 -0.04 7.32 6.98 1w03A1 ASP 298 H 0.11 0.41 -0.08 -0.55 8.40 8.30 1w03A1 ASP 298 HA -0.24 0.30 0.76 -0.75 4.63 4.69 1w03A1 ASP 298 HB2 -0.10 0.01 -0.39 -0.04 2.71 2.19 1w03A1 ASP 298 HB3 -0.06 -0.00 -0.05 -0.04 2.70 2.55 1w03A1 PRO 299 HA -0.12 0.14 0.47 -0.51 4.44 4.43 1w03A1 PRO 299 HB2 -0.94 0.02 0.02 -0.04 2.28 1.35 1w03A1 PRO 299 HB3 -0.22 0.13 0.13 -0.04 2.02 2.02 1w03A1 PRO 299 HG2 -0.39 0.02 0.05 -0.04 2.03 1.66 1w03A1 PRO 299 HG3 0.15 0.09 0.04 -0.04 2.03 2.27 1w03A1 PRO 299 HD2 -0.38 0.13 0.15 -0.04 3.68 3.55 1w03A1 PRO 299 HD3 -0.42 0.24 0.11 -0.04 3.65 3.53 1w03A1 ARG 300 H -0.19 0.00 -0.66 -0.55 8.46 7.06 1w03A1 ARG 300 HA -0.15 0.19 0.79 -0.75 4.34 4.42 1w03A1 ARG 300 HB2 -0.08 0.00 -0.03 -0.04 1.90 1.76 1w03A1 ARG 300 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.73 1w03A1 ARG 300 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 1w03A1 ARG 300 HG3 -0.26 0.00 -0.18 -0.04 1.67 1.19 1w03A1 ARG 300 HD2 0.09 -0.04 -0.01 -0.04 3.22 3.22 1w03A1 ARG 300 HD3 0.37 0.06 -0.01 -0.04 3.22 3.59 1w03A1 GLU 301 H -0.08 0.36 -0.03 -0.55 8.60 8.29 1w03A1 GLU 301 HA -0.04 0.23 0.96 -0.75 4.29 4.69 1w03A1 GLU 301 HB2 -0.03 0.01 0.18 -0.04 2.09 2.21 1w03A1 GLU 301 HB3 -0.03 -0.08 0.13 -0.04 1.99 1.97 1w03A1 GLU 301 HG2 -0.05 -0.09 -0.15 -0.04 2.34 2.01 1w03A1 GLU 301 HG3 -0.03 0.10 0.03 -0.04 2.34 2.40 1w03A1 PRO 302 HA -0.03 0.12 0.42 -0.51 4.44 4.44 1w03A1 PRO 302 HB2 -0.02 -0.05 0.08 -0.04 2.28 2.25 1w03A1 PRO 302 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1w03A1 PRO 302 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1w03A1 PRO 302 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 1w03A1 PRO 302 HD2 -0.02 0.06 0.26 -0.04 3.68 3.93 1w03A1 PRO 302 HD3 -0.03 0.31 0.20 -0.04 3.65 4.09 1w03A1 ASN 303 H -0.02 0.03 -0.22 -0.55 8.53 7.77 1w03A1 ASN 303 HA -0.02 0.17 0.63 -0.75 4.76 4.79 1w03A1 ASN 303 HB2 -0.01 0.03 0.08 -0.04 2.88 2.93 1w03A1 ASN 303 HB3 -0.02 0.00 0.04 -0.04 2.79 2.77 1w03A1 ASN 303 HD21 -0.02 0.04 0.03 -0.04 7.03 7.04 1w03A1 ASN 303 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 1w03A1 GLY 304 H -0.03 0.29 -0.28 -0.55 8.43 7.87 1w03A1 GLY 304 HA2 0.00 0.36 0.38 -0.51 4.01 4.25 1w03A1 GLY 304 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 1w03A1 LYS 305 H -0.01 -0.08 -0.23 -0.55 8.42 7.55 1w03A1 LYS 305 HA 0.02 0.23 0.65 -0.75 4.32 4.46 1w03A1 SER 306 H -0.00 0.34 0.19 -0.55 8.46 8.44 1w03A1 SER 306 HA -0.04 0.14 0.76 -0.75 4.49 4.60 1w03A1 SER 306 HB2 -0.09 0.04 -0.10 -0.04 3.95 3.76 1w03A1 SER 306 HB3 -0.07 0.02 -0.40 -0.04 3.93 3.43 1w03A1 ASP 307 H -0.03 0.15 0.07 -0.55 8.40 8.04 1w03A1 ASP 307 HA -0.01 0.17 0.65 -0.75 4.63 4.69 1w03A1 ASP 307 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 1w03A1 ASP 307 HB3 -0.00 -0.00 0.18 -0.04 2.70 2.83 1w03A1 ARG 308 H -0.06 0.07 -0.48 -0.55 8.46 7.44 1w03A1 ARG 308 HA 0.02 0.10 0.76 -0.75 4.34 4.47 1w03A1 ARG 308 HB2 -0.22 0.02 0.01 -0.04 1.90 1.67 1w03A1 ARG 308 HB3 -0.14 0.08 0.04 -0.04 1.80 1.74 1w03A1 ARG 308 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1w03A1 ARG 308 HG3 -0.07 -0.11 -0.10 -0.04 1.67 1.35 1w03A1 ARG 308 HD2 -0.26 0.05 0.09 -0.04 3.22 3.05 1w03A1 ARG 308 HD3 -0.33 0.04 0.11 -0.04 3.22 3.00 1w03A1 GLU 309 H 0.12 0.09 0.13 -0.55 8.60 8.39 1w03A1 GLU 309 HA 0.04 0.21 0.80 -0.75 4.29 4.59 1w03A1 GLU 309 HB2 0.06 -0.06 0.08 -0.04 2.09 2.14 1w03A1 GLU 309 HB3 0.05 0.09 0.05 -0.04 1.99 2.13 1w03A1 GLU 309 HG2 0.03 -0.01 -0.09 -0.04 2.34 2.24 1w03A1 GLU 309 HG3 0.03 -0.04 0.00 -0.04 2.34 2.29 1w03A1 PRO 310 HA 0.12 0.14 0.48 -0.51 4.44 4.67 1w03A1 PRO 310 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 1w03A1 PRO 310 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 1w03A1 PRO 310 HG2 0.04 -0.00 0.07 -0.04 2.03 2.09 1w03A1 PRO 310 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 1w03A1 PRO 310 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1w03A1 PRO 310 HD3 0.04 0.20 0.26 -0.04 3.65 4.10 1w03A1 LEU 311 H 0.13 0.28 0.15 -0.55 8.37 8.38 1w03A1 LEU 311 HA 0.03 0.07 0.75 -0.75 4.35 4.45 1w03A1 LEU 311 HB2 -0.12 0.13 -0.14 -0.04 1.64 1.47 1w03A1 LEU 311 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 1w03A1 LEU 311 HG 0.07 0.05 -0.13 -0.04 1.64 1.58 1w03A1 LEU 311 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1w03A1 LEU 311 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 1w03A1 SER 312 H 0.02 0.10 0.10 -0.55 8.46 8.14 1w03A1 SER 312 HA 0.07 0.29 0.58 -0.75 4.49 4.68 1w03A1 SER 312 HB2 -0.02 0.07 0.06 -0.04 3.95 4.02 1w03A1 SER 312 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1w03A1 TYR 313 H 0.09 0.67 0.24 -0.55 8.29 8.74 1w03A1 TYR 313 HA -0.27 0.04 0.43 -0.75 4.56 4.01 1w03A1 TYR 313 HB2 -0.21 0.07 0.16 -0.04 3.06 3.03 1w03A1 TYR 313 HB3 -0.09 0.22 -0.02 -0.04 2.98 3.05 1w03A1 TYR 313 HD2 -0.84 0.12 -0.16 -0.04 7.15 6.23 1w03A1 TYR 313 HE2 -0.37 0.08 -0.08 -0.04 6.85 6.43 1w03A1 GLY 314 H -0.16 0.54 0.03 -0.55 8.43 8.29 1w03A1 GLY 314 HA2 -0.06 0.03 0.31 -0.51 4.01 3.79 1w03A1 GLY 314 HA3 -1.05 0.13 0.36 -0.51 4.01 2.94 1w03A1 ASP 315 H -0.24 0.13 -0.28 -0.55 8.40 7.47 1w03A1 ASP 315 HA -0.10 0.06 0.53 -0.75 4.63 4.37 1w03A1 ASP 315 HB2 -0.06 0.12 0.08 -0.04 2.71 2.80 1w03A1 ASP 315 HB3 -0.05 0.01 -0.03 -0.04 2.70 2.59 1w03A1 TYR 316 H -0.05 0.44 -0.22 -0.55 8.29 7.91 1w03A1 TYR 316 HA -0.14 0.03 0.41 -0.75 4.56 4.10 1w03A1 TYR 316 HB2 -0.11 0.03 0.03 -0.04 3.06 2.97 1w03A1 TYR 316 HB3 -0.57 0.11 0.17 -0.04 2.98 2.64 1w03A1 TYR 316 HD2 -0.70 0.04 -0.08 -0.04 7.15 6.37 1w03A1 TYR 316 HE2 -0.09 -0.01 -0.18 -0.04 6.85 6.53 1w03A1 LEU 317 H -0.25 0.65 -0.12 -0.55 8.37 8.10 1w03A1 LEU 317 HA -0.47 -0.01 0.30 -0.75 4.35 3.42 1w03A1 LEU 317 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.49 1w03A1 LEU 317 HB3 -0.03 0.07 0.08 -0.04 1.64 1.73 1w03A1 LEU 317 HG -0.05 0.01 -0.22 -0.04 1.64 1.34 1w03A1 LEU 317 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 1w03A1 LEU 317 HD23 0.11 0.01 -0.05 -0.04 0.89 0.91 1w03A1 GLN 318 H -0.10 0.52 -0.12 -0.55 8.47 8.23 1w03A1 GLN 318 HA -0.05 0.03 0.38 -0.75 4.36 3.96 1w03A1 GLN 318 HB2 0.05 -0.03 0.03 -0.04 2.15 2.17 1w03A1 GLN 318 HB3 0.00 0.20 0.19 -0.04 2.02 2.37 1w03A1 GLN 318 HG2 -0.01 0.00 -0.10 -0.04 2.40 2.25 1w03A1 GLN 318 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.25 1w03A1 GLN 318 HE21 0.05 0.02 0.02 -0.04 6.97 7.02 1w03A1 GLN 318 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1w03A1 ASN 319 H -0.11 0.44 -0.05 -0.55 8.53 8.27 1w03A1 ASN 319 HA -0.08 0.02 0.49 -0.75 4.76 4.43 1w03A1 ASN 319 HB2 -0.06 -0.03 0.11 -0.04 2.88 2.85 1w03A1 ASN 319 HB3 -0.12 0.17 0.13 -0.04 2.79 2.93 1w03A1 ASN 319 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1w03A1 ASN 319 HD22 -0.04 -0.01 0.00 -0.04 7.74 7.65 1w03A1 GLY 320 H -0.31 0.57 -0.22 -0.55 8.43 7.92 1w03A1 GLY 320 HA2 -0.22 -0.02 0.41 -0.51 4.01 3.67 1w03A1 GLY 320 HA3 -0.45 0.07 0.31 -0.51 4.01 3.43 1w03A1 LEU 321 H -0.18 0.65 -0.11 -0.55 8.37 8.17 1w03A1 LEU 321 HA -0.14 0.02 0.36 -0.75 4.35 3.85 1w03A1 LEU 321 HB2 -0.09 0.07 0.09 -0.04 1.64 1.66 1w03A1 LEU 321 HB3 -0.08 -0.02 0.03 -0.04 1.64 1.52 1w03A1 LEU 321 HG -0.17 0.14 0.07 -0.04 1.64 1.64 1w03A1 LEU 321 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1w03A1 LEU 321 HD23 -0.22 -0.01 -0.03 -0.04 0.89 0.59 1w03A1 VAL 322 H -0.09 0.41 -0.18 -0.55 8.24 7.83 1w03A1 VAL 322 HA -0.05 0.04 0.53 -0.75 4.13 3.90 1w03A1 VAL 322 HB -0.06 0.10 0.17 -0.04 2.12 2.28 1w03A1 VAL 322 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1w03A1 VAL 322 HG23 -0.04 0.02 0.04 -0.04 0.95 0.93 1w03A1 SER 323 H -0.09 0.63 -0.07 -0.55 8.46 8.39 1w03A1 SER 323 HA -0.06 -0.01 0.41 -0.75 4.49 4.07 1w03A1 SER 323 HB2 -0.08 0.08 0.09 -0.04 3.95 3.99 1w03A1 SER 323 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.79 1w03A1 LEU 324 H -0.09 0.57 -0.18 -0.55 8.37 8.13 1w03A1 LEU 324 HA -0.09 0.01 0.47 -0.75 4.35 3.99 1w03A1 LEU 324 HB2 -0.09 0.17 0.15 -0.04 1.64 1.83 1w03A1 LEU 324 HB3 -0.05 0.06 -0.06 -0.04 1.64 1.55 1w03A1 LEU 324 HG -0.03 -0.01 0.03 -0.04 1.64 1.60 1w03A1 LEU 324 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1w03A1 LEU 324 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1w03A1 ILE 325 H -0.05 0.39 -0.28 -0.55 8.25 7.76 1w03A1 ILE 325 HA -0.00 0.21 0.35 -0.75 4.18 3.98 1w03A1 ILE 325 HB -0.04 0.15 0.18 -0.04 1.89 2.14 1w03A1 ILE 325 HG12 0.02 -0.10 -0.00 -0.04 1.49 1.37 1w03A1 ILE 325 HG13 -0.01 0.05 0.03 -0.04 1.21 1.24 1w03A1 ILE 325 HG23 -0.03 -0.04 -0.21 -0.04 0.93 0.61 1w03A1 ILE 325 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.78 1w03A1 ASN 326 H -0.06 0.50 -0.07 -0.55 8.53 8.35 1w03A1 ASN 326 HA -0.05 0.01 0.39 -0.75 4.76 4.35 1w03A1 ASN 326 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 1w03A1 ASN 326 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.66 1w03A1 ASN 326 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 1w03A1 ASN 326 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 1w03A1 LYS 327 H -0.11 0.49 -0.22 -0.55 8.42 8.03 1w03A1 LYS 327 HA -0.14 -0.00 0.43 -0.75 4.32 3.85 1w03A1 LYS 327 HB2 -0.16 0.05 0.12 -0.04 1.87 1.84 1w03A1 LYS 327 HB3 -0.24 0.06 0.09 -0.04 1.79 1.65 1w03A1 LYS 327 HG2 -0.33 -0.02 0.03 -0.04 1.46 1.10 1w03A1 LYS 327 HG3 -0.23 -0.07 0.01 -0.04 1.46 1.13 1w03A1 LYS 327 HD2 -0.47 -0.09 -0.01 -0.04 1.69 1.08 1w03A1 LYS 327 HD3 -0.51 0.09 -0.03 -0.04 1.68 1.19 1w03A1 LYS 327 HE2 -1.16 -0.09 -0.03 -0.04 2.99 1.67 1w03A1 LYS 327 HE3 -2.44 -0.08 -0.08 -0.04 2.99 0.35 1w03A1 ASN 328 H -0.16 0.49 -0.12 -0.55 8.53 8.20 1w03A1 ASN 328 HA -0.31 0.11 0.79 -0.75 4.76 4.60 1w03A1 ASN 328 HB2 -0.31 0.16 0.09 -0.04 2.88 2.79 1w03A1 ASN 328 HB3 -1.00 -0.08 0.14 -0.04 2.79 1.81 1w03A1 ASN 328 HD21 -0.48 0.35 -0.41 -0.04 7.03 6.46 1w03A1 ASN 328 HD22 -1.44 -0.07 -0.09 -0.04 7.74 6.10 1w03A1 GLY 329 H -0.08 0.43 -0.14 -0.55 8.43 8.09 1w03A1 GLY 329 HA2 -0.03 -0.05 0.34 -0.51 4.01 3.76 1w03A1 GLY 329 HA3 -0.01 0.10 0.46 -0.51 4.01 4.05 1w03A1 GLN 330 H 0.00 0.08 0.11 -0.55 8.47 8.11 1w03A1 GLN 330 HA 0.04 0.00 0.53 -0.75 4.36 4.18 1w03A1 GLN 330 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 1w03A1 GLN 330 HB3 -0.03 0.02 0.14 -0.04 2.02 2.10 1w03A1 GLN 330 HG2 -0.25 0.02 -0.06 -0.04 2.40 2.07 1w03A1 GLN 330 HG3 -0.00 -0.02 -0.30 -0.04 2.39 2.03 1w03A1 GLN 330 HE21 0.02 0.06 -0.02 -0.04 6.97 6.99 1w03A1 GLN 330 HE22 0.17 -0.12 -0.13 -0.04 7.69 7.57 1w03A1 THR 331 H 0.16 0.11 0.04 -0.55 8.28 8.05 1w03A1 THR 331 HA 0.16 0.22 0.39 -0.75 4.39 4.41 1w03A1 THR 331 HB 0.03 -0.01 -0.05 -0.04 4.32 4.25 1w03A1 THR 331 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21