============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 9 0.840 35.989 -7.775 -0.543 -99.200 -91.000 TYR 12 0.840 35.309 -2.098 -9.832 -99.200 -91.000 HIS 20 0.900 53.680 4.277 -11.040 -99.200 -91.000 TYR 21 0.840 45.772 6.850 -12.343 -99.200 -91.000 PHE 22 1.000 47.871 2.833 -7.199 -99.200 -91.000 TYR 33 0.840 26.439 -11.878 10.334 -99.200 -91.000 PHE 51 1.000 52.819 2.452 -4.759 -99.200 -91.000 TRP 53 1.040 49.848 -5.134 -1.833 -99.200 -91.000 TRP6 53 1.020 48.773 -4.795 -3.859 -99.200 -91.000 PHE 64 1.000 33.494 -9.694 4.045 -99.200 -91.000 TYR 67 0.840 31.472 -4.267 15.538 -99.200 -91.000 TYR 74 0.840 28.565 3.920 11.778 -99.200 -91.000 PHE 75 1.000 32.429 0.083 10.241 -99.200 -91.000 PHE 79 1.000 26.869 -2.304 3.490 -99.200 -91.000 TYR 83 0.840 30.891 1.368 5.224 -99.200 -91.000 TRP 85 1.040 36.130 3.623 4.649 -99.200 -91.000 TRP6 85 1.020 38.399 3.702 4.039 -99.200 -91.000 PHE 91 1.000 53.155 5.622 5.971 -99.200 -91.000 PHE 110 1.000 29.261 -6.441 2.017 -99.200 -91.000 TYR 112 0.840 34.282 -3.126 0.189 -99.200 -91.000 PHE 121 1.000 54.870 6.903 1.185 -99.200 -91.000 TRP 135 1.040 50.344 -2.759 6.855 -99.200 -91.000 TRP6 135 1.020 50.884 -0.619 7.666 -99.200 -91.000 PHE 143 1.000 36.090 9.559 19.177 -99.200 -91.000 TYR 154 0.840 48.118 5.839 17.859 -99.200 -91.000 HIS 164 0.900 58.459 -3.363 14.294 -99.200 -91.000 TYR 165 0.840 57.901 4.031 7.032 -99.200 -91.000 PHE 169 1.000 46.362 2.750 8.928 -99.200 -91.000 TYR 173 0.840 35.939 3.677 9.827 -99.200 -91.000 HIS 185 0.900 33.519 -0.022 18.606 -99.200 -91.000 HIS 196 0.900 54.807 -11.164 -3.399 -99.200 -91.000 TYR 200 0.840 54.954 -7.721 -3.710 -99.200 -91.000 HIS 213 0.900 31.716 -3.906 25.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2whuA1 SER 2 HA 0.02 -0.09 0.19 -0.75 4.49 3.85 2whuA1 SER 2 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2whuA1 SER 2 HB3 0.02 -0.03 0.01 -0.04 3.93 3.88 2whuA1 VAL 3 H 0.04 0.10 0.05 -0.55 8.24 7.87 2whuA1 VAL 3 HA 0.01 0.04 0.18 -0.75 4.13 3.61 2whuA1 VAL 3 HB 0.07 0.04 -0.04 -0.04 2.12 2.15 2whuA1 VAL 3 HG13 0.09 0.01 -0.11 -0.04 0.97 0.91 2whuA1 VAL 3 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 2whuA1 ILE 4 H 0.06 0.06 -0.22 -0.55 8.25 7.60 2whuA1 ILE 4 HA -0.09 0.14 0.80 -0.75 4.18 4.27 2whuA1 ILE 4 HB 0.03 -0.06 0.07 -0.04 1.89 1.89 2whuA1 ILE 4 HG12 -0.00 0.01 -0.06 -0.04 1.49 1.40 2whuA1 ILE 4 HG13 -0.06 0.03 -0.34 -0.04 1.21 0.79 2whuA1 ILE 4 HG23 -0.21 0.02 -0.15 -0.04 0.93 0.55 2whuA1 ILE 4 HD13 -0.01 0.00 -0.01 -0.04 0.88 0.83 2whuA1 ALA 5 H -0.04 0.12 0.01 -0.55 8.40 7.95 2whuA1 ALA 5 HA 0.09 0.10 0.21 -0.75 4.34 3.99 2whuA1 ALA 5 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 2whuA1 LYS 6 H 0.09 0.12 0.20 -0.55 8.42 8.26 2whuA1 LYS 6 HA 0.32 0.09 0.46 -0.75 4.32 4.44 2whuA1 LYS 6 HB2 0.07 -0.02 0.17 -0.04 1.87 2.04 2whuA1 LYS 6 HB3 0.09 -0.00 0.00 -0.04 1.79 1.84 2whuA1 LYS 6 HG2 0.08 0.01 0.05 -0.04 1.46 1.56 2whuA1 LYS 6 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 2whuA1 LYS 6 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2whuA1 LYS 6 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 2whuA1 LYS 6 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2whuA1 LYS 6 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 2whuA1 GLN 7 H 0.07 0.11 0.00 -0.55 8.47 8.11 2whuA1 GLN 7 HA 0.13 0.30 0.96 -0.75 4.36 5.00 2whuA1 GLN 7 HB2 0.08 0.02 -0.01 -0.04 2.15 2.21 2whuA1 GLN 7 HB3 0.06 -0.09 0.08 -0.04 2.02 2.02 2whuA1 GLN 7 HG2 0.05 -0.06 -0.04 -0.04 2.40 2.30 2whuA1 GLN 7 HG3 0.07 0.03 -0.35 -0.04 2.39 2.10 2whuA1 GLN 7 HE21 0.06 -0.06 -0.01 -0.04 6.97 6.92 2whuA1 GLN 7 HE22 0.06 -0.04 -0.10 -0.04 7.69 7.58 2whuA1 MET 8 H 0.22 0.63 0.39 -0.55 8.47 9.16 2whuA1 MET 8 HA 0.06 0.12 0.90 -0.75 4.52 4.85 2whuA1 MET 8 HB2 0.17 -0.03 -0.04 -0.04 2.15 2.22 2whuA1 MET 8 HB3 0.07 0.20 0.12 -0.04 2.03 2.38 2whuA1 MET 8 HG2 -0.07 0.04 0.11 -0.04 2.63 2.66 2whuA1 MET 8 HG3 0.01 -0.11 -0.71 -0.04 2.56 1.70 2whuA1 MET 8 HE3 -0.83 0.04 -0.10 -0.04 2.10 1.18 2whuA1 THR 9 H 0.08 0.70 0.47 -0.55 8.28 8.97 2whuA1 THR 9 HA 0.11 0.18 1.16 -0.75 4.39 5.09 2whuA1 THR 9 HB -0.03 0.07 0.37 -0.04 4.32 4.70 2whuA1 THR 9 HG23 0.01 -0.03 -0.02 -0.04 1.22 1.15 2whuA1 TYR 10 H -0.11 0.58 0.44 -0.55 8.29 8.64 2whuA1 TYR 10 HA 0.02 0.12 0.55 -0.75 4.56 4.50 2whuA1 TYR 10 HB2 -0.14 0.09 0.09 -0.04 3.06 3.05 2whuA1 TYR 10 HB3 0.36 0.07 -0.02 -0.04 2.98 3.35 2whuA1 TYR 10 HD2 0.16 0.03 -0.47 -0.04 7.15 6.83 2whuA1 TYR 10 HE2 -0.13 0.03 -0.22 -0.04 6.85 6.48 2whuA1 LYS 11 H 0.10 0.62 0.35 -0.55 8.42 8.93 2whuA1 LYS 11 HA -0.07 0.32 1.02 -0.75 4.32 4.83 2whuA1 LYS 11 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.79 2whuA1 LYS 11 HB3 -0.03 -0.02 0.21 -0.04 1.79 1.92 2whuA1 LYS 11 HG2 -0.21 -0.05 0.01 -0.04 1.46 1.17 2whuA1 LYS 11 HG3 -0.70 0.06 0.03 -0.04 1.46 0.80 2whuA1 LYS 11 HD2 -0.13 0.06 0.14 -0.04 1.69 1.72 2whuA1 LYS 11 HD3 -0.08 -0.05 0.04 -0.04 1.68 1.55 2whuA1 LYS 11 HE2 -0.34 -0.02 0.02 -0.04 2.99 2.61 2whuA1 LYS 11 HE3 -0.34 0.05 0.06 -0.04 2.99 2.72 2whuA1 VAL 12 H -0.08 0.54 0.44 -0.55 8.24 8.59 2whuA1 VAL 12 HA 0.22 0.33 1.17 -0.75 4.13 5.09 2whuA1 VAL 12 HB 0.50 0.07 -0.12 -0.04 2.12 2.52 2whuA1 VAL 12 HG13 0.23 -0.02 -0.08 -0.04 0.97 1.06 2whuA1 VAL 12 HG23 0.22 -0.01 -0.25 -0.04 0.95 0.87 2whuA1 TYR 13 H 0.26 0.64 0.40 -0.55 8.29 9.04 2whuA1 TYR 13 HA 0.10 0.16 1.12 -0.75 4.56 5.18 2whuA1 TYR 13 HB2 0.06 0.01 0.30 -0.04 3.06 3.39 2whuA1 TYR 13 HB3 0.05 0.00 0.14 -0.04 2.98 3.14 2whuA1 TYR 13 HD2 0.06 0.04 -0.00 -0.04 7.15 7.21 2whuA1 TYR 13 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.81 2whuA1 MET 14 H 0.18 0.65 0.47 -0.55 8.47 9.22 2whuA1 MET 14 HA 0.08 0.37 1.17 -0.75 4.52 5.39 2whuA1 MET 14 HB2 0.15 0.05 -0.18 -0.04 2.15 2.12 2whuA1 MET 14 HB3 0.18 -0.02 0.01 -0.04 2.03 2.16 2whuA1 MET 14 HG2 0.30 -0.08 -0.39 -0.04 2.63 2.42 2whuA1 MET 14 HG3 0.11 0.02 -0.13 -0.04 2.56 2.53 2whuA1 MET 14 HE3 0.12 0.01 -0.32 -0.04 2.10 1.88 2whuA1 SER 15 H -0.05 0.51 0.41 -0.55 8.46 8.78 2whuA1 SER 15 HA -0.58 0.24 0.67 -0.75 4.49 4.06 2whuA1 SER 15 HB2 -0.15 0.01 0.23 -0.04 3.95 3.99 2whuA1 SER 15 HB3 -0.10 0.04 0.14 -0.04 3.93 3.98 2whuA1 GLY 16 H -1.02 0.53 0.43 -0.55 8.43 7.82 2whuA1 GLY 16 HA2 -0.06 -0.00 0.47 -0.51 4.01 3.90 2whuA1 GLY 16 HA3 -0.17 0.18 0.81 -0.51 4.01 4.33 2whuA1 THR 17 H 0.06 0.75 0.48 -0.55 8.28 9.02 2whuA1 THR 17 HA 0.18 0.58 0.95 -0.75 4.39 5.35 2whuA1 THR 17 HB 0.08 -0.09 0.02 -0.04 4.32 4.30 2whuA1 THR 17 HG23 0.11 -0.04 -0.37 -0.04 1.22 0.88 2whuA1 VAL 18 H 0.12 0.48 0.11 -0.55 8.24 8.39 2whuA1 VAL 18 HA -0.00 0.26 0.94 -0.75 4.13 4.57 2whuA1 VAL 18 HB -0.67 0.06 -0.05 -0.04 2.12 1.41 2whuA1 VAL 18 HG13 -0.91 -0.02 -0.20 -0.04 0.97 -0.20 2whuA1 VAL 18 HG23 -0.20 -0.00 -0.32 -0.04 0.95 0.38 2whuA1 ASN 19 H 0.07 0.57 0.36 -0.55 8.53 8.98 2whuA1 ASN 19 HA 0.06 -0.04 0.44 -0.75 4.76 4.47 2whuA1 ASN 19 HB2 0.01 0.07 -0.33 -0.04 2.88 2.59 2whuA1 ASN 19 HB3 0.06 0.07 0.30 -0.04 2.79 3.18 2whuA1 ASN 19 HD21 0.12 0.49 0.17 -0.04 7.03 7.77 2whuA1 ASN 19 HD22 0.07 0.04 0.07 -0.04 7.74 7.87 2whuA1 GLY 20 H 0.07 0.06 -0.32 -0.55 8.43 7.69 2whuA1 GLY 20 HA2 0.06 -0.03 0.32 -0.51 4.01 3.86 2whuA1 GLY 20 HA3 0.07 0.19 0.80 -0.51 4.01 4.57 2whuA1 HIS 21 H 0.19 0.64 -0.23 -0.55 8.41 8.47 2whuA1 HIS 21 HA 0.14 0.04 0.44 -0.75 4.63 4.49 2whuA1 HIS 21 HB2 0.11 0.03 0.12 -0.04 3.26 3.48 2whuA1 HIS 21 HB3 0.16 -0.05 0.16 -0.04 3.20 3.42 2whuA1 HIS 21 HD2 0.37 -0.11 -0.39 -0.04 6.97 6.79 2whuA1 HIS 21 HE1 0.09 -0.01 0.04 -0.04 7.75 7.84 2whuA1 TYR 22 H -0.14 0.12 0.27 -0.55 8.29 7.99 2whuA1 TYR 22 HA 0.04 0.33 1.05 -0.75 4.56 5.23 2whuA1 TYR 22 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2whuA1 TYR 22 HB3 -0.07 -0.05 0.14 -0.04 2.98 2.95 2whuA1 TYR 22 HD2 -0.06 -0.03 -0.08 -0.04 7.15 6.94 2whuA1 TYR 22 HE2 -0.08 -0.06 -0.04 -0.04 6.85 6.63 2whuA1 PHE 23 H -1.20 0.45 0.40 -0.55 8.34 7.44 2whuA1 PHE 23 HA -0.16 0.33 0.85 -0.75 4.62 4.89 2whuA1 PHE 23 HB2 0.05 0.00 0.07 -0.04 3.15 3.23 2whuA1 PHE 23 HB3 0.21 0.04 -0.30 -0.04 3.06 2.97 2whuA1 PHE 23 HD2 0.11 0.03 -0.36 -0.04 7.28 7.02 2whuA1 PHE 23 HE2 0.01 -0.02 -0.39 -0.04 7.38 6.94 2whuA1 PHE 23 HZ 0.05 -0.01 -0.32 -0.04 7.32 7.00 2whuA1 GLU 24 H 0.13 0.51 0.39 -0.55 8.60 9.08 2whuA1 GLU 24 HA -0.10 0.28 0.64 -0.75 4.29 4.36 2whuA1 GLU 24 HB2 0.05 -0.12 -0.07 -0.04 2.09 1.91 2whuA1 GLU 24 HB3 0.02 0.15 0.25 -0.04 1.99 2.38 2whuA1 GLU 24 HG2 -0.26 0.14 0.00 -0.04 2.34 2.18 2whuA1 GLU 24 HG3 -0.16 -0.12 -0.48 -0.04 2.34 1.54 2whuA1 VAL 25 H 0.15 0.65 0.34 -0.55 8.24 8.82 2whuA1 VAL 25 HA 0.21 0.37 0.97 -0.75 4.13 4.93 2whuA1 VAL 25 HB 0.27 -0.04 -0.06 -0.04 2.12 2.25 2whuA1 VAL 25 HG13 0.29 -0.00 -0.30 -0.04 0.97 0.92 2whuA1 VAL 25 HG23 0.31 -0.01 -0.31 -0.04 0.95 0.90 2whuA1 GLU 26 H 0.13 0.49 0.50 -0.55 8.60 9.18 2whuA1 GLU 26 HA 0.05 0.39 0.94 -0.75 4.29 4.91 2whuA1 GLU 26 HB2 0.04 -0.08 0.17 -0.04 2.09 2.19 2whuA1 GLU 26 HB3 -0.08 0.07 0.22 -0.04 1.99 2.16 2whuA1 GLU 26 HG2 0.21 0.07 0.02 -0.04 2.34 2.60 2whuA1 GLU 26 HG3 0.13 -0.08 0.02 -0.04 2.34 2.37 2whuA1 GLY 27 H -0.04 0.57 0.42 -0.55 8.43 8.83 2whuA1 GLY 27 HA2 0.02 0.35 1.19 -0.51 4.01 5.05 2whuA1 GLY 27 HA3 0.07 -0.00 0.22 -0.51 4.01 3.79 2whuA1 ASP 28 H -0.06 0.49 0.44 -0.55 8.40 8.73 2whuA1 ASP 28 HA -0.16 0.29 1.10 -0.75 4.63 5.10 2whuA1 ASP 28 HB2 -0.08 -0.05 0.25 -0.04 2.71 2.79 2whuA1 ASP 28 HB3 -0.11 0.04 0.16 -0.04 2.70 2.75 2whuA1 GLY 29 H -0.44 0.64 0.49 -0.55 8.43 8.56 2whuA1 GLY 29 HA2 -0.40 0.14 1.13 -0.51 4.01 4.37 2whuA1 GLY 29 HA3 -1.51 0.06 0.25 -0.51 4.01 2.31 2whuA1 LYS 30 H -0.30 0.55 0.34 -0.55 8.42 8.46 2whuA1 LYS 30 HA 0.04 0.16 0.92 -0.75 4.32 4.69 2whuA1 LYS 30 HB2 0.02 0.06 0.10 -0.04 1.87 2.00 2whuA1 LYS 30 HB3 -0.05 0.06 -0.05 -0.04 1.79 1.71 2whuA1 LYS 30 HG2 -0.09 -0.04 -0.18 -0.04 1.46 1.11 2whuA1 LYS 30 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.32 2whuA1 LYS 30 HD2 -0.00 0.00 -0.10 -0.04 1.69 1.55 2whuA1 LYS 30 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2whuA1 LYS 30 HE2 -0.04 -0.01 -0.08 -0.04 2.99 2.82 2whuA1 LYS 30 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2whuA1 GLY 31 H 0.32 0.61 0.41 -0.55 8.43 9.23 2whuA1 GLY 31 HA2 0.09 -0.03 0.44 -0.51 4.01 4.00 2whuA1 GLY 31 HA3 0.03 0.30 0.70 -0.51 4.01 4.53 2whuA1 LYS 32 H 0.26 0.41 0.26 -0.55 8.42 8.80 2whuA1 LYS 32 HA 0.19 0.38 1.12 -0.75 4.32 5.25 2whuA1 LYS 32 HB2 0.14 -0.19 0.30 -0.04 1.87 2.08 2whuA1 LYS 32 HB3 0.14 0.27 0.28 -0.04 1.79 2.44 2whuA1 LYS 32 HG2 0.12 0.04 -0.13 -0.04 1.46 1.45 2whuA1 LYS 32 HG3 0.11 -0.04 0.04 -0.04 1.46 1.54 2whuA1 LYS 32 HD2 0.08 -0.03 0.05 -0.04 1.69 1.75 2whuA1 LYS 32 HD3 0.09 0.04 0.02 -0.04 1.68 1.79 2whuA1 LYS 32 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 2whuA1 LYS 32 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2whuA1 PRO 33 HA -0.16 -0.04 0.27 -0.51 4.44 4.00 2whuA1 PRO 33 HB2 -0.68 0.05 -0.09 -0.04 2.28 1.52 2whuA1 PRO 33 HB3 -0.60 0.19 -0.10 -0.04 2.02 1.47 2whuA1 PRO 33 HG2 -0.29 0.10 -0.12 -0.04 2.03 1.69 2whuA1 PRO 33 HG3 -0.95 -0.01 -0.17 -0.04 2.03 0.86 2whuA1 PRO 33 HD2 -0.01 0.25 0.03 -0.04 3.68 3.91 2whuA1 PRO 33 HD3 0.09 0.24 0.03 -0.04 3.65 3.97 2whuA1 TYR 34 H 0.05 0.11 -0.40 -0.55 8.29 7.50 2whuA1 TYR 34 HA 0.04 0.18 0.68 -0.75 4.56 4.70 2whuA1 TYR 34 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 2whuA1 TYR 34 HB3 0.03 -0.01 0.11 -0.04 2.98 3.07 2whuA1 TYR 34 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 2whuA1 TYR 34 HE2 -0.00 0.10 -0.10 -0.04 6.85 6.81 2whuA1 GLU 35 H 0.13 0.45 -0.08 -0.55 8.60 8.55 2whuA1 GLU 35 HA 0.09 0.17 0.80 -0.75 4.29 4.60 2whuA1 GLU 35 HB2 0.11 0.03 0.21 -0.04 2.09 2.40 2whuA1 GLU 35 HB3 0.07 -0.02 0.08 -0.04 1.99 2.09 2whuA1 GLU 35 HG2 0.10 -0.01 0.06 -0.04 2.34 2.45 2whuA1 GLU 35 HG3 0.07 -0.02 0.04 -0.04 2.34 2.38 2whuA1 GLY 36 H 0.10 0.21 -0.22 -0.55 8.43 7.97 2whuA1 GLY 36 HA2 0.07 0.13 -0.21 -0.51 4.01 3.50 2whuA1 GLY 36 HA3 0.04 0.12 0.78 -0.51 4.01 4.43 2whuA1 GLU 37 H 0.15 0.14 0.04 -0.55 8.60 8.38 2whuA1 GLU 37 HA 0.05 0.45 1.29 -0.75 4.29 5.32 2whuA1 GLU 37 HB2 0.09 -0.15 0.11 -0.04 2.09 2.09 2whuA1 GLU 37 HB3 0.04 0.01 0.00 -0.04 1.99 2.01 2whuA1 GLU 37 HG2 0.04 0.07 -0.15 -0.04 2.34 2.26 2whuA1 GLU 37 HG3 0.06 -0.00 -0.56 -0.04 2.34 1.80 2whuA1 GLN 38 H -0.01 0.59 0.43 -0.55 8.47 8.94 2whuA1 GLN 38 HA -0.10 0.14 0.77 -0.75 4.36 4.42 2whuA1 GLN 38 HB2 -0.28 0.06 -0.01 -0.04 2.15 1.88 2whuA1 GLN 38 HB3 -0.72 -0.00 -0.15 -0.04 2.02 1.10 2whuA1 GLN 38 HG2 -0.06 0.07 -0.24 -0.04 2.40 2.13 2whuA1 GLN 38 HG3 -0.06 -0.11 -0.15 -0.04 2.39 2.03 2whuA1 GLN 38 HE21 -0.25 0.04 -0.18 -0.04 6.97 6.54 2whuA1 GLN 38 HE22 -0.01 -0.03 -0.21 -0.04 7.69 7.39 2whuA1 THR 39 H -0.08 0.54 0.42 -0.55 8.28 8.61 2whuA1 THR 39 HA -0.01 0.19 0.97 -0.75 4.39 4.79 2whuA1 THR 39 HB -0.03 -0.02 0.13 -0.04 4.32 4.35 2whuA1 THR 39 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.14 2whuA1 VAL 40 H -0.01 0.41 0.41 -0.55 8.24 8.51 2whuA1 VAL 40 HA -0.14 0.16 0.90 -0.75 4.13 4.29 2whuA1 VAL 40 HB 0.12 0.09 -0.35 -0.04 2.12 1.94 2whuA1 VAL 40 HG13 0.14 -0.00 -0.21 -0.04 0.97 0.86 2whuA1 VAL 40 HG23 0.03 0.00 -0.30 -0.04 0.95 0.64 2whuA1 LYS 41 H -0.07 0.84 0.45 -0.55 8.42 9.08 2whuA1 LYS 41 HA -0.04 0.18 1.13 -0.75 4.32 4.83 2whuA1 LYS 41 HB2 -0.04 -0.06 0.16 -0.04 1.87 1.89 2whuA1 LYS 41 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 2whuA1 LYS 41 HG2 -0.05 0.00 -0.15 -0.04 1.46 1.22 2whuA1 LYS 41 HG3 -0.06 0.05 0.03 -0.04 1.46 1.44 2whuA1 LYS 41 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2whuA1 LYS 41 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 2whuA1 LYS 41 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.85 2whuA1 LYS 41 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.88 2whuA1 LEU 42 H -0.05 0.76 0.39 -0.55 8.37 8.93 2whuA1 LEU 42 HA 0.07 0.27 1.12 -0.75 4.35 5.05 2whuA1 LEU 42 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2whuA1 LEU 42 HB3 0.27 0.03 -0.25 -0.04 1.64 1.65 2whuA1 LEU 42 HG 0.54 0.01 -0.27 -0.04 1.64 1.87 2whuA1 LEU 42 HD13 0.20 0.01 -0.40 -0.04 0.93 0.69 2whuA1 LEU 42 HD23 0.23 -0.01 -0.30 -0.04 0.89 0.76 2whuA1 THR 43 H 0.07 0.79 0.50 -0.55 8.28 9.09 2whuA1 THR 43 HA 0.04 0.30 1.05 -0.75 4.39 5.02 2whuA1 THR 43 HB 0.06 -0.06 0.15 -0.04 4.32 4.42 2whuA1 THR 43 HG23 0.04 0.02 -0.04 -0.04 1.22 1.19 2whuA1 VAL 44 H 0.10 0.60 0.23 -0.55 8.24 8.62 2whuA1 VAL 44 HA 0.20 0.22 1.04 -0.75 4.13 4.84 2whuA1 VAL 44 HB 0.11 -0.06 0.34 -0.04 2.12 2.47 2whuA1 VAL 44 HG13 0.16 -0.06 -0.08 -0.04 0.97 0.95 2whuA1 VAL 44 HG23 0.23 0.03 0.07 -0.04 0.95 1.24 2whuA1 THR 45 H 0.12 0.25 -0.11 -0.55 8.28 8.00 2whuA1 THR 45 HA 0.08 0.04 0.65 -0.75 4.39 4.41 2whuA1 THR 45 HB 0.09 -0.02 0.06 -0.04 4.32 4.41 2whuA1 THR 45 HG23 0.10 0.00 0.05 -0.04 1.22 1.33 2whuA1 LYS 46 H 0.13 0.32 -0.23 -0.55 8.42 8.08 2whuA1 LYS 46 HA 0.10 0.08 0.70 -0.75 4.32 4.44 2whuA1 LYS 46 HB2 0.08 -0.03 -0.48 -0.04 1.87 1.41 2whuA1 LYS 46 HB3 0.05 -0.05 -0.13 -0.04 1.79 1.61 2whuA1 LYS 46 HG2 0.10 -0.05 0.11 -0.04 1.46 1.57 2whuA1 LYS 46 HG3 0.09 0.05 0.03 -0.04 1.46 1.58 2whuA1 LYS 46 HD2 0.18 -0.01 -0.08 -0.04 1.69 1.73 2whuA1 LYS 46 HD3 0.21 0.00 -0.19 -0.04 1.68 1.66 2whuA1 LYS 46 HE2 0.14 0.02 -0.04 -0.04 2.99 3.06 2whuA1 LYS 46 HE3 0.09 0.00 0.00 -0.04 2.99 3.04 2whuA1 GLY 47 H 0.11 0.16 0.16 -0.55 8.43 8.32 2whuA1 GLY 47 HA2 0.15 0.02 0.38 -0.51 4.01 4.05 2whuA1 GLY 47 HA3 0.24 0.35 0.91 -0.51 4.01 5.00 2whuA1 GLY 48 H 0.13 -0.02 -0.14 -0.55 8.43 7.85 2whuA1 GLY 48 HA2 0.08 -0.02 0.26 -0.51 4.01 3.81 2whuA1 GLY 48 HA3 0.09 0.02 0.27 -0.51 4.01 3.88 2whuA1 PRO 49 HA 0.02 -0.00 0.37 -0.51 4.44 4.32 2whuA1 PRO 49 HB2 -0.01 0.16 -0.04 -0.04 2.28 2.35 2whuA1 PRO 49 HB3 0.02 -0.08 0.11 -0.04 2.02 2.03 2whuA1 PRO 49 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2whuA1 PRO 49 HG3 0.02 -0.03 0.08 -0.04 2.03 2.06 2whuA1 PRO 49 HD2 0.07 0.15 0.45 -0.04 3.68 4.30 2whuA1 PRO 49 HD3 0.04 -0.00 0.09 -0.04 3.65 3.74 2whuA1 LEU 50 H -0.10 0.10 0.08 -0.55 8.37 7.90 2whuA1 LEU 50 HA -0.34 0.18 0.53 -0.75 4.35 3.96 2whuA1 LEU 50 HB2 -0.47 0.04 0.05 -0.04 1.64 1.21 2whuA1 LEU 50 HB3 -1.26 -0.07 -0.03 -0.04 1.64 0.24 2whuA1 LEU 50 HG -0.16 -0.03 0.00 -0.04 1.64 1.42 2whuA1 LEU 50 HD13 -0.74 -0.01 -0.12 -0.04 0.93 0.02 2whuA1 LEU 50 HD23 -0.28 0.03 -0.15 -0.04 0.89 0.45 2whuA1 PRO 51 HA -0.11 0.11 0.52 -0.51 4.44 4.46 2whuA1 PRO 51 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2whuA1 PRO 51 HB3 -0.07 0.03 0.12 -0.04 2.02 2.05 2whuA1 PRO 51 HG2 0.11 -0.03 -0.05 -0.04 2.03 2.02 2whuA1 PRO 51 HG3 -0.26 0.01 0.07 -0.04 2.03 1.81 2whuA1 PRO 51 HD2 -0.47 0.01 0.20 -0.04 3.68 3.38 2whuA1 PRO 51 HD3 -0.95 0.31 0.25 -0.04 3.65 3.21 2whuA1 PHE 52 H -0.40 0.05 -0.30 -0.55 8.34 7.14 2whuA1 PHE 52 HA -0.22 0.35 0.89 -0.75 4.62 4.89 2whuA1 PHE 52 HB2 -0.37 -0.10 -0.12 -0.04 3.15 2.52 2whuA1 PHE 52 HB3 -0.24 0.00 -0.21 -0.04 3.06 2.56 2whuA1 PHE 52 HD2 -0.33 0.01 -0.19 -0.04 7.28 6.73 2whuA1 PHE 52 HE2 -0.37 0.01 -0.18 -0.04 7.38 6.79 2whuA1 PHE 52 HZ -1.23 0.01 -0.23 -0.04 7.32 5.84 2whuA1 ALA 53 H -0.14 0.43 0.17 -0.55 8.40 8.31 2whuA1 ALA 53 HA -0.30 0.07 0.31 -0.75 4.34 3.66 2whuA1 ALA 53 HB3 -0.18 -0.02 0.12 -0.04 1.41 1.28 2whuA1 TRP 54 H -0.35 0.19 0.12 -0.55 7.97 7.39 2whuA1 TRP 54 HA -0.35 0.15 0.30 -0.75 4.62 3.97 2whuA1 TRP 54 HB2 -0.54 0.11 0.07 -0.04 3.23 2.83 2whuA1 TRP 54 HB3 -0.37 -0.03 0.01 -0.04 3.23 2.80 2whuA1 TRP 54 HD1 0.06 -0.04 -0.35 -0.04 7.22 6.85 2whuA1 TRP 54 HE1 0.10 0.02 -0.22 -0.04 10.20 10.05 2whuA1 TRP 54 HE3 -0.17 0.09 -0.03 -0.04 7.59 7.45 2whuA1 TRP 54 HZ2 0.08 0.03 -0.27 -0.04 7.44 7.24 2whuA1 TRP 54 HZ3 -0.05 0.06 -0.14 -0.04 7.13 6.96 2whuA1 TRP 54 HH2 0.05 -0.00 -0.26 -0.04 7.19 6.93 2whuA1 ASP 55 H -0.08 0.04 -0.54 -0.55 8.40 7.26 2whuA1 ASP 55 HA 0.25 0.05 -0.16 -0.75 4.63 4.03 2whuA1 ASP 55 HB2 -0.14 -0.01 -0.11 -0.04 2.71 2.40 2whuA1 ASP 55 HB3 -0.18 0.06 -0.17 -0.04 2.70 2.37 2whuA1 ILE 56 H -0.00 0.21 -0.37 -0.55 8.25 7.55 2whuA1 ILE 56 HA 0.53 0.07 0.24 -0.75 4.18 4.26 2whuA1 ILE 56 HB 0.28 0.02 -0.09 -0.04 1.89 2.06 2whuA1 ILE 56 HG12 0.06 0.16 -0.15 -0.04 1.49 1.52 2whuA1 ILE 56 HG13 0.08 0.05 -0.35 -0.04 1.21 0.95 2whuA1 ILE 56 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2whuA1 ILE 56 HD13 -0.35 -0.03 -0.18 -0.04 0.88 0.28 2whuA1 LEU 57 H -0.24 0.28 -0.40 -0.55 8.37 7.47 2whuA1 LEU 57 HA -0.01 0.10 0.43 -0.75 4.35 4.12 2whuA1 LEU 57 HB2 -1.07 0.09 -0.16 -0.04 1.64 0.45 2whuA1 LEU 57 HB3 -0.31 -0.03 -0.20 -0.04 1.64 1.07 2whuA1 LEU 57 HG -0.45 0.00 -0.13 -0.04 1.64 1.01 2whuA1 LEU 57 HD13 -1.14 -0.00 -0.18 -0.04 0.93 -0.43 2whuA1 LEU 57 HD23 0.04 -0.01 -0.30 -0.04 0.89 0.57 2whuA1 SER 58 H -0.03 0.20 -0.32 -0.55 8.46 7.76 2whuA1 SER 58 HA 0.33 -0.03 0.01 -0.75 4.49 4.06 2whuA1 SER 58 HB2 0.42 0.17 -0.04 -0.04 3.95 4.45 2whuA1 SER 58 HB3 0.30 -0.05 -0.30 -0.04 3.93 3.84 2whuA1 PRO 59 HA 0.03 0.10 0.44 -0.51 4.44 4.50 2whuA1 PRO 59 HB2 0.06 0.02 -0.09 -0.04 2.28 2.22 2whuA1 PRO 59 HB3 -0.20 -0.00 -0.09 -0.04 2.02 1.69 2whuA1 PRO 59 HG2 0.10 0.06 -0.20 -0.04 2.03 1.95 2whuA1 PRO 59 HG3 -0.53 -0.03 -0.14 -0.04 2.03 1.28 2whuA1 PRO 59 HD2 0.25 0.21 -0.47 -0.04 3.68 3.64 2whuA1 PRO 59 HD3 0.24 0.04 -0.08 -0.04 3.65 3.81 2whuA1 GLN 60 H 0.12 0.80 -0.50 -0.55 8.47 8.34 2whuA1 GLN 60 HA 0.27 0.39 1.34 -0.75 4.36 5.61 2whuA1 GLN 60 HB2 0.15 -0.04 -0.02 -0.04 2.15 2.20 2whuA1 GLN 60 HB3 0.33 -0.04 -0.04 -0.04 2.02 2.24 2whuA1 GLN 60 HG2 0.12 0.11 -0.10 -0.04 2.40 2.48 2whuA1 GLN 60 HG3 0.13 -0.07 -0.17 -0.04 2.39 2.25 2whuA1 GLN 60 HE21 -0.09 -0.09 -0.26 -0.04 6.97 6.50 2whuA1 GLN 60 HE22 0.10 0.24 -0.14 -0.04 7.69 7.84 2whuA1 LEU 61 H 0.13 0.26 -0.64 -0.55 8.37 7.58 2whuA1 LEU 61 HA 0.18 0.09 0.24 -0.75 4.35 4.10 2whuA1 LEU 61 HB2 0.22 0.34 -0.10 -0.04 1.64 2.05 2whuA1 LEU 61 HB3 0.25 -0.09 -0.18 -0.04 1.64 1.59 2whuA1 LEU 61 HG 0.15 0.09 -0.56 -0.04 1.64 1.28 2whuA1 LEU 61 HD13 0.28 -0.04 -0.35 -0.04 0.93 0.77 2whuA1 LEU 61 HD23 0.21 0.01 -0.27 -0.04 0.89 0.80 2whuA1 SER 65 HA -0.36 -0.14 0.10 -0.75 4.49 3.33 2whuA1 SER 65 HB2 -0.13 -0.04 -0.15 -0.04 3.95 3.60 2whuA1 SER 65 HB3 -0.57 0.07 0.07 -0.04 3.93 3.45 2whuA1 ILE 66 H -0.26 0.09 -0.10 -0.55 8.25 7.44 2whuA1 ILE 66 HA -0.35 0.12 0.01 -0.75 4.18 3.21 2whuA1 ILE 66 HB -1.30 -0.01 -0.27 -0.04 1.89 0.28 2whuA1 ILE 66 HG12 -0.29 0.01 -0.07 -0.04 1.49 1.09 2whuA1 ILE 66 HG13 -1.21 -0.02 -0.16 -0.04 1.21 -0.22 2whuA1 ILE 66 HG23 -1.57 -0.01 -0.15 -0.04 0.93 -0.84 2whuA1 ILE 66 HD13 -0.60 0.01 -0.18 -0.04 0.88 0.07 2whuA1 PRO 67 HA -0.14 0.03 0.44 -0.51 4.44 4.26 2whuA1 PRO 67 HB2 -0.94 0.04 -0.19 -0.04 2.28 1.15 2whuA1 PRO 67 HB3 -0.50 0.02 -0.08 -0.04 2.02 1.43 2whuA1 PRO 67 HG2 -0.69 0.06 -0.15 -0.04 2.03 1.22 2whuA1 PRO 67 HG3 0.11 0.04 -0.17 -0.04 2.03 1.97 2whuA1 PRO 67 HD2 -0.12 0.15 -0.45 -0.04 3.68 3.21 2whuA1 PRO 67 HD3 -0.01 -0.01 -0.16 -0.04 3.65 3.43 2whuA1 PHE 68 H 0.14 0.37 -0.49 -0.55 8.34 7.81 2whuA1 PHE 68 HA -0.08 0.03 0.67 -0.75 4.62 4.49 2whuA1 PHE 68 HB2 -0.04 0.14 -0.11 -0.04 3.15 3.10 2whuA1 PHE 68 HB3 -0.00 -0.07 -0.26 -0.04 3.06 2.69 2whuA1 PHE 68 HD2 -0.04 0.05 -0.33 -0.04 7.28 6.91 2whuA1 PHE 68 HE2 0.07 0.04 -0.22 -0.04 7.38 7.24 2whuA1 PHE 68 HZ 0.46 0.03 -0.35 -0.04 7.32 7.42 2whuA1 THR 69 H -0.02 0.51 -0.54 -0.55 8.28 7.68 2whuA1 THR 69 HA 0.00 0.22 0.75 -0.75 4.39 4.61 2whuA1 THR 69 HB 0.15 -0.06 -0.01 -0.04 4.32 4.36 2whuA1 THR 69 HG23 -0.10 -0.04 -0.41 -0.04 1.22 0.63 2whuA1 LYS 70 H 0.01 0.55 0.22 -0.55 8.42 8.64 2whuA1 LYS 70 HA 0.10 0.12 0.51 -0.75 4.32 4.29 2whuA1 LYS 70 HB2 0.06 0.04 -0.37 -0.04 1.87 1.56 2whuA1 LYS 70 HB3 0.01 -0.01 0.12 -0.04 1.79 1.88 2whuA1 LYS 70 HG2 0.02 -0.12 -0.37 -0.04 1.46 0.95 2whuA1 LYS 70 HG3 0.08 0.09 -0.06 -0.04 1.46 1.52 2whuA1 LYS 70 HD2 0.03 0.11 0.03 -0.04 1.69 1.83 2whuA1 LYS 70 HD3 0.02 -0.09 -0.00 -0.04 1.68 1.56 2whuA1 LYS 70 HE2 0.04 -0.10 -0.00 -0.04 2.99 2.89 2whuA1 LYS 70 HE3 0.07 0.15 0.07 -0.04 2.99 3.23 2whuA1 TYR 71 H 0.25 0.20 0.28 -0.55 8.29 8.47 2whuA1 TYR 71 HA -0.00 0.13 0.95 -0.75 4.56 4.88 2whuA1 TYR 71 HB2 0.02 -0.03 0.14 -0.04 3.06 3.16 2whuA1 TYR 71 HB3 -0.02 0.20 -0.05 -0.04 2.98 3.08 2whuA1 TYR 71 HD2 -0.06 0.17 -0.13 -0.04 7.15 7.10 2whuA1 TYR 71 HE2 -0.16 0.02 -0.14 -0.04 6.85 6.53 2whuA1 PRO 72 HA 0.06 0.12 0.76 -0.51 4.44 4.87 2whuA1 PRO 72 HB2 0.03 -0.17 -0.00 -0.04 2.28 2.10 2whuA1 PRO 72 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2whuA1 PRO 72 HG2 -0.09 -0.03 0.01 -0.04 2.03 1.88 2whuA1 PRO 72 HG3 -0.03 0.15 0.04 -0.04 2.03 2.15 2whuA1 PRO 72 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 2whuA1 PRO 72 HD3 -0.12 0.23 0.12 -0.04 3.65 3.84 2whuA1 GLU 73 H 0.05 0.15 0.18 -0.55 8.60 8.44 2whuA1 GLU 73 HA 0.05 0.12 0.39 -0.75 4.29 4.09 2whuA1 GLU 73 HB2 0.03 -0.05 0.12 -0.04 2.09 2.16 2whuA1 GLU 73 HB3 0.03 0.02 0.04 -0.04 1.99 2.03 2whuA1 GLU 73 HG2 0.02 0.03 0.09 -0.04 2.34 2.45 2whuA1 GLU 73 HG3 0.03 0.03 0.13 -0.04 2.34 2.49 2whuA1 ASP 74 H 0.05 -0.02 -0.52 -0.55 8.40 7.37 2whuA1 ASP 74 HA 0.04 0.22 0.75 -0.75 4.63 4.88 2whuA1 ASP 74 HB2 0.10 0.01 0.15 -0.04 2.71 2.92 2whuA1 ASP 74 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 2whuA1 ILE 75 H 0.04 0.76 -0.19 -0.55 8.25 8.31 2whuA1 ILE 75 HA -0.02 0.22 0.83 -0.75 4.18 4.45 2whuA1 ILE 75 HB 0.06 -0.01 -0.05 -0.04 1.89 1.84 2whuA1 ILE 75 HG12 -0.19 -0.10 -0.44 -0.04 1.49 0.72 2whuA1 ILE 75 HG13 -0.04 0.07 0.03 -0.04 1.21 1.23 2whuA1 ILE 75 HG23 -0.16 0.01 0.11 -0.04 0.93 0.85 2whuA1 ILE 75 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 2whuA1 PRO 76 HA -0.09 0.01 0.41 -0.51 4.44 4.27 2whuA1 PRO 76 HB2 -0.08 -0.06 -0.11 -0.04 2.28 1.98 2whuA1 PRO 76 HB3 -0.05 0.15 -0.13 -0.04 2.02 1.94 2whuA1 PRO 76 HG2 -0.02 0.26 0.11 -0.04 2.03 2.34 2whuA1 PRO 76 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 2whuA1 PRO 76 HD2 -0.06 -0.03 0.29 -0.04 3.68 3.84 2whuA1 PRO 76 HD3 -0.01 0.23 0.09 -0.04 3.65 3.92 2whuA1 ASP 77 H -0.21 0.21 0.14 -0.55 8.40 7.99 2whuA1 ASP 77 HA -1.14 0.13 0.47 -0.75 4.63 3.34 2whuA1 ASP 77 HB2 -0.32 0.16 0.14 -0.04 2.71 2.65 2whuA1 ASP 77 HB3 -0.18 -0.04 0.20 -0.04 2.70 2.65 2whuA1 TYR 78 H -0.22 0.65 -0.16 -0.55 8.29 8.01 2whuA1 TYR 78 HA -0.26 0.05 0.24 -0.75 4.56 3.84 2whuA1 TYR 78 HB2 -0.35 0.11 0.04 -0.04 3.06 2.82 2whuA1 TYR 78 HB3 -0.83 -0.06 -0.09 -0.04 2.98 1.95 2whuA1 TYR 78 HD2 -0.83 0.00 -0.25 -0.04 7.15 6.03 2whuA1 TYR 78 HE2 -0.16 0.04 -0.19 -0.04 6.85 6.50 2whuA1 PHE 79 H -0.27 0.04 -0.61 -0.55 8.34 6.95 2whuA1 PHE 79 HA -0.32 0.07 0.30 -0.75 4.62 3.91 2whuA1 PHE 79 HB2 -0.14 0.05 -0.08 -0.04 3.15 2.94 2whuA1 PHE 79 HB3 -0.16 0.00 -0.26 -0.04 3.06 2.61 2whuA1 PHE 79 HD2 -0.52 0.03 -0.17 -0.04 7.28 6.57 2whuA1 PHE 79 HE2 -0.38 0.01 -0.18 -0.04 7.38 6.78 2whuA1 PHE 79 HZ -1.38 -0.01 -0.19 -0.04 7.32 5.70 2whuA1 LYS 80 H -0.00 0.13 0.02 -0.55 8.42 8.01 2whuA1 LYS 80 HA 0.14 0.06 0.50 -0.75 4.32 4.26 2whuA1 LYS 80 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 2whuA1 LYS 80 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 2whuA1 LYS 80 HG2 -0.11 -0.03 0.04 -0.04 1.46 1.33 2whuA1 LYS 80 HG3 -0.07 0.01 0.12 -0.04 1.46 1.47 2whuA1 LYS 80 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.52 2whuA1 LYS 80 HD3 -0.30 -0.04 -0.01 -0.04 1.68 1.29 2whuA1 LYS 80 HE2 -0.76 -0.09 -0.11 -0.04 2.99 1.99 2whuA1 LYS 80 HE3 -0.54 0.01 -0.04 -0.04 2.99 2.38 2whuA1 GLN 81 H -0.08 0.55 -0.28 -0.55 8.47 8.12 2whuA1 GLN 81 HA -0.00 -0.02 0.22 -0.75 4.36 3.80 2whuA1 GLN 81 HB2 -0.17 0.06 -0.09 -0.04 2.15 1.91 2whuA1 GLN 81 HB3 -0.11 0.01 -0.13 -0.04 2.02 1.75 2whuA1 GLN 81 HG2 -0.04 -0.00 -0.01 -0.04 2.40 2.31 2whuA1 GLN 81 HG3 -0.06 -0.03 -0.12 -0.04 2.39 2.14 2whuA1 GLN 81 HE21 -0.05 0.33 -0.05 -0.04 6.97 7.16 2whuA1 GLN 81 HE22 -0.08 -0.13 -0.22 -0.04 7.69 7.21 2whuA1 SER 82 H -0.08 0.32 -0.54 -0.55 8.46 7.61 2whuA1 SER 82 HA -0.15 0.03 0.13 -0.75 4.49 3.75 2whuA1 SER 82 HB2 -0.19 -0.03 0.11 -0.04 3.95 3.80 2whuA1 SER 82 HB3 -0.40 0.08 0.08 -0.04 3.93 3.65 2whuA1 PHE 83 H 0.32 0.49 -0.48 -0.55 8.34 8.12 2whuA1 PHE 83 HA 0.08 -0.26 0.62 -0.75 4.62 4.32 2whuA1 PHE 83 HB2 0.11 0.17 0.07 -0.04 3.15 3.46 2whuA1 PHE 83 HB3 0.10 -0.01 0.04 -0.04 3.06 3.15 2whuA1 PHE 83 HD2 0.16 0.14 -0.05 -0.04 7.28 7.49 2whuA1 PHE 83 HE2 0.41 -0.02 -0.29 -0.04 7.38 7.43 2whuA1 PHE 83 HZ 0.29 -0.02 -0.17 -0.04 7.32 7.38 2whuA1 PRO 84 HA 0.40 0.05 0.33 -0.51 4.44 4.71 2whuA1 PRO 84 HB2 0.08 0.03 0.05 -0.04 2.28 2.39 2whuA1 PRO 84 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 2whuA1 PRO 84 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 2whuA1 PRO 84 HG3 0.05 0.01 0.09 -0.04 2.03 2.14 2whuA1 PRO 84 HD2 0.04 0.08 0.25 -0.04 3.68 4.01 2whuA1 PRO 84 HD3 0.07 0.13 0.35 -0.04 3.65 4.15 2whuA1 GLU 85 H -0.02 0.27 0.05 -0.55 8.60 8.36 2whuA1 GLU 85 HA -0.03 0.02 0.53 -0.75 4.29 4.05 2whuA1 GLU 85 HB2 -0.09 0.18 0.12 -0.04 2.09 2.27 2whuA1 GLU 85 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2whuA1 GLU 85 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 2whuA1 GLU 85 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.26 2whuA1 GLY 86 H -0.41 0.18 -0.09 -0.55 8.43 7.56 2whuA1 GLY 86 HA2 -1.44 -0.06 0.02 -0.51 4.01 2.03 2whuA1 GLY 86 HA3 -0.79 0.18 0.52 -0.51 4.01 3.41 2whuA1 TYR 87 H -0.38 0.78 0.46 -0.55 8.29 8.60 2whuA1 TYR 87 HA -0.05 0.10 0.79 -0.75 4.56 4.65 2whuA1 TYR 87 HB2 0.10 0.19 -0.08 -0.04 3.06 3.23 2whuA1 TYR 87 HB3 -0.12 -0.04 -0.34 -0.04 2.98 2.44 2whuA1 TYR 87 HD2 0.15 0.05 -0.21 -0.04 7.15 7.10 2whuA1 TYR 87 HE2 0.69 -0.01 -0.19 -0.04 6.85 7.30 2whuA1 THR 88 H 0.34 0.76 0.43 -0.55 8.28 9.26 2whuA1 THR 88 HA -0.11 0.12 1.05 -0.75 4.39 4.69 2whuA1 THR 88 HB -0.06 0.15 0.33 -0.04 4.32 4.69 2whuA1 THR 88 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2whuA1 TRP 89 H -0.24 0.46 0.44 -0.55 7.97 8.09 2whuA1 TRP 89 HA 0.11 0.10 0.57 -0.75 4.62 4.64 2whuA1 TRP 89 HB2 0.10 0.12 0.26 -0.04 3.23 3.67 2whuA1 TRP 89 HB3 0.52 -0.04 0.25 -0.04 3.23 3.91 2whuA1 TRP 89 HD1 0.66 -0.01 -0.34 -0.04 7.22 7.49 2whuA1 TRP 89 HE1 0.05 -0.00 -0.21 -0.04 10.20 9.99 2whuA1 TRP 89 HE3 0.01 0.04 -0.60 -0.04 7.59 7.00 2whuA1 TRP 89 HZ2 -0.07 0.07 -0.23 -0.04 7.44 7.17 2whuA1 TRP 89 HZ3 -0.03 -0.02 -0.30 -0.04 7.13 6.73 2whuA1 TRP 89 HH2 -0.02 0.05 -0.18 -0.04 7.19 7.00 2whuA1 GLU 90 H 0.33 0.56 0.52 -0.55 8.60 9.46 2whuA1 GLU 90 HA 0.13 0.29 1.26 -0.75 4.29 5.22 2whuA1 GLU 90 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 2whuA1 GLU 90 HB3 0.04 0.00 0.11 -0.04 1.99 2.11 2whuA1 GLU 90 HG2 0.06 -0.06 -0.28 -0.04 2.34 2.02 2whuA1 GLU 90 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 2whuA1 ARG 91 H 0.13 0.64 0.54 -0.55 8.46 9.22 2whuA1 ARG 91 HA -0.04 0.30 1.18 -0.75 4.34 5.03 2whuA1 ARG 91 HB2 -0.04 0.01 -0.21 -0.04 1.90 1.62 2whuA1 ARG 91 HB3 0.37 -0.01 -0.12 -0.04 1.80 1.99 2whuA1 ARG 91 HG2 -0.24 -0.09 -0.39 -0.04 1.67 0.91 2whuA1 ARG 91 HG3 -0.26 0.08 -0.02 -0.04 1.67 1.43 2whuA1 ARG 91 HD2 -0.30 0.01 -0.25 -0.04 3.22 2.64 2whuA1 ARG 91 HD3 -0.98 -0.04 -0.21 -0.04 3.22 1.95 2whuA1 SER 92 H -0.11 0.60 0.47 -0.55 8.46 8.87 2whuA1 SER 92 HA -0.09 0.21 0.77 -0.75 4.49 4.63 2whuA1 SER 92 HB2 -0.05 0.11 0.24 -0.04 3.95 4.21 2whuA1 SER 92 HB3 -0.04 -0.03 0.12 -0.04 3.93 3.93 2whuA1 MET 93 H -0.13 0.59 0.32 -0.55 8.47 8.70 2whuA1 MET 93 HA -0.38 0.39 0.87 -0.75 4.52 4.65 2whuA1 MET 93 HB2 -0.10 -0.11 0.12 -0.04 2.15 2.02 2whuA1 MET 93 HB3 -0.52 -0.00 -0.10 -0.04 2.03 1.37 2whuA1 MET 93 HG2 -0.79 0.03 -0.39 -0.04 2.63 1.45 2whuA1 MET 93 HG3 -0.22 -0.00 -0.23 -0.04 2.56 2.07 2whuA1 MET 93 HE3 0.33 -0.01 -0.13 -0.04 2.10 2.25 2whuA1 ASN 94 H -0.20 0.63 0.31 -0.55 8.53 8.74 2whuA1 ASN 94 HA -0.06 0.24 1.11 -0.75 4.76 5.29 2whuA1 ASN 94 HB2 -0.03 -0.09 0.20 -0.04 2.88 2.92 2whuA1 ASN 94 HB3 -0.02 0.05 0.07 -0.04 2.79 2.86 2whuA1 ASN 94 HD21 -0.05 0.01 -0.14 -0.04 7.03 6.81 2whuA1 ASN 94 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.60 2whuA1 PHE 95 H 0.17 0.60 0.25 -0.55 8.34 8.82 2whuA1 PHE 95 HA -0.08 0.21 0.80 -0.75 4.62 4.80 2whuA1 PHE 95 HB2 -0.05 0.13 0.17 -0.04 3.15 3.36 2whuA1 PHE 95 HB3 -0.16 -0.10 0.04 -0.04 3.06 2.81 2whuA1 PHE 95 HD2 -0.32 0.18 -0.22 -0.04 7.28 6.88 2whuA1 PHE 95 HE2 0.30 0.02 -0.22 -0.04 7.38 7.45 2whuA1 PHE 95 HZ 0.42 0.02 -0.18 -0.04 7.32 7.55 2whuA1 GLU 96 H 0.03 0.61 0.23 -0.55 8.60 8.92 2whuA1 GLU 96 HA 0.07 0.07 0.31 -0.75 4.29 3.99 2whuA1 GLU 96 HB2 0.09 0.03 0.17 -0.04 2.09 2.34 2whuA1 GLU 96 HB3 0.07 -0.03 0.17 -0.04 1.99 2.16 2whuA1 GLU 96 HG2 0.21 -0.02 0.07 -0.04 2.34 2.56 2whuA1 GLU 96 HG3 0.23 0.04 -0.23 -0.04 2.34 2.34 2whuA1 ASP 97 H 0.21 0.01 -0.51 -0.55 8.40 7.56 2whuA1 ASP 97 HA 0.09 0.26 0.99 -0.75 4.63 5.22 2whuA1 ASP 97 HB2 0.09 0.04 0.24 -0.04 2.71 3.03 2whuA1 ASP 97 HB3 0.19 0.00 0.03 -0.04 2.70 2.88 2whuA1 GLY 98 H 0.08 0.48 -0.02 -0.55 8.43 8.42 2whuA1 GLY 98 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2whuA1 GLY 98 HA3 0.01 0.08 0.46 -0.51 4.01 4.05 2whuA1 ALA 99 H -0.01 -0.12 -0.32 -0.55 8.40 7.40 2whuA1 ALA 99 HA -0.33 0.18 0.61 -0.75 4.34 4.04 2whuA1 ALA 99 HB3 -0.87 -0.02 -0.08 -0.04 1.41 0.39 2whuA1 VAL 100 H -0.22 0.64 0.44 -0.55 8.24 8.56 2whuA1 VAL 100 HA 0.08 0.29 1.04 -0.75 4.13 4.79 2whuA1 VAL 100 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 2whuA1 VAL 100 HG13 -0.01 -0.01 -0.02 -0.04 0.97 0.89 2whuA1 VAL 100 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2whuA1 CYS 101 H 0.03 0.57 0.51 -0.55 8.50 9.06 2whuA1 CYS 101 HA 0.10 0.25 1.21 -0.75 4.58 5.38 2whuA1 CYS 101 HB2 0.11 -0.09 -0.02 -0.04 2.97 2.92 2whuA1 CYS 101 HB3 0.12 0.09 0.06 -0.04 2.97 3.19 2whuA1 THR 102 H 0.05 0.74 0.56 -0.55 8.28 9.08 2whuA1 THR 102 HA -0.00 0.26 1.13 -0.75 4.39 5.02 2whuA1 THR 102 HB 0.00 0.05 0.17 -0.04 4.32 4.49 2whuA1 THR 102 HG23 -0.00 -0.00 -0.19 -0.04 1.22 0.98 2whuA1 VAL 103 H 0.04 0.60 0.51 -0.55 8.24 8.84 2whuA1 VAL 103 HA 0.01 0.42 1.28 -0.75 4.13 5.09 2whuA1 VAL 103 HB 0.21 -0.06 -0.03 -0.04 2.12 2.20 2whuA1 VAL 103 HG13 0.11 0.02 -0.17 -0.04 0.97 0.88 2whuA1 VAL 103 HG23 0.08 -0.03 -0.28 -0.04 0.95 0.68 2whuA1 SER 104 H -0.12 0.40 0.47 -0.55 8.46 8.67 2whuA1 SER 104 HA -0.25 0.32 0.97 -0.75 4.49 4.78 2whuA1 SER 104 HB2 -0.14 0.08 0.26 -0.04 3.95 4.10 2whuA1 SER 104 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.83 2whuA1 ASN 105 H -0.62 0.45 0.45 -0.55 8.53 8.26 2whuA1 ASN 105 HA -0.41 0.38 1.10 -0.75 4.76 5.07 2whuA1 ASN 105 HB2 -0.97 0.07 -0.14 -0.04 2.88 1.81 2whuA1 ASN 105 HB3 -2.76 -0.08 -0.09 -0.04 2.79 -0.18 2whuA1 ASN 105 HD21 -0.25 0.02 -0.44 -0.04 7.03 6.32 2whuA1 ASN 105 HD22 -0.65 -0.17 -0.50 -0.04 7.74 6.38 2whuA1 ASP 106 H -0.17 0.59 0.44 -0.55 8.40 8.72 2whuA1 ASP 106 HA -0.17 0.16 0.97 -0.75 4.63 4.83 2whuA1 ASP 106 HB2 -0.09 -0.01 0.12 -0.04 2.71 2.69 2whuA1 ASP 106 HB3 -0.05 -0.07 0.21 -0.04 2.70 2.75 2whuA1 SER 107 H -0.27 0.86 0.38 -0.55 8.46 8.88 2whuA1 SER 107 HA 0.23 0.30 1.15 -0.75 4.49 5.42 2whuA1 SER 107 HB2 -1.08 -0.01 0.15 -0.04 3.95 2.97 2whuA1 SER 107 HB3 0.25 0.02 0.03 -0.04 3.93 4.18 2whuA1 SER 108 H 0.13 0.40 0.23 -0.55 8.46 8.67 2whuA1 SER 108 HA 0.12 0.17 0.45 -0.75 4.49 4.48 2whuA1 SER 108 HB2 0.08 -0.04 0.28 -0.04 3.95 4.23 2whuA1 SER 108 HB3 0.00 0.14 0.15 -0.04 3.93 4.19 2whuA1 ILE 109 H 0.15 0.33 0.26 -0.55 8.25 8.44 2whuA1 ILE 109 HA 0.08 0.15 0.98 -0.75 4.18 4.63 2whuA1 ILE 109 HB 0.44 -0.02 -0.24 -0.04 1.89 2.03 2whuA1 ILE 109 HG12 -0.13 -0.13 -0.17 -0.04 1.49 1.03 2whuA1 ILE 109 HG13 -0.43 0.12 -0.15 -0.04 1.21 0.70 2whuA1 ILE 109 HG23 0.17 0.01 -0.11 -0.04 0.93 0.95 2whuA1 ILE 109 HD13 -0.34 0.02 -0.03 -0.04 0.88 0.49 2whuA1 GLN 110 H -0.09 0.56 0.07 -0.55 8.47 8.46 2whuA1 GLN 110 HA -0.00 0.06 0.74 -0.75 4.36 4.40 2whuA1 GLN 110 HB2 0.02 0.06 -0.11 -0.04 2.15 2.08 2whuA1 GLN 110 HB3 -0.00 0.06 -0.05 -0.04 2.02 1.99 2whuA1 GLN 110 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 2whuA1 GLN 110 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.26 2whuA1 GLN 110 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2whuA1 GLN 110 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2whuA1 GLY 111 H -0.03 0.17 0.12 -0.55 8.43 8.14 2whuA1 GLY 111 HA2 -0.05 0.07 0.39 -0.51 4.01 3.91 2whuA1 GLY 111 HA3 -0.05 -0.01 0.52 -0.51 4.01 3.96 2whuA1 ASN 112 H -0.07 0.11 0.27 -0.55 8.53 8.30 2whuA1 ASN 112 HA -0.18 0.25 0.90 -0.75 4.76 4.98 2whuA1 ASN 112 HB2 -0.04 -0.03 0.20 -0.04 2.88 2.97 2whuA1 ASN 112 HB3 -0.04 -0.06 0.33 -0.04 2.79 2.98 2whuA1 ASN 112 HD21 -0.01 -0.02 0.07 -0.04 7.03 7.04 2whuA1 ASN 112 HD22 -0.01 -0.03 0.10 -0.04 7.74 7.76 2whuA1 CYS 113 H -0.19 0.32 -0.51 -0.55 8.50 7.57 2whuA1 CYS 113 HA -0.05 0.33 0.81 -0.75 4.58 4.91 2whuA1 CYS 113 HB2 -0.04 -0.10 -0.19 -0.04 2.97 2.60 2whuA1 CYS 113 HB3 -0.04 0.04 0.08 -0.04 2.97 3.02 2whuA1 PHE 114 H 0.14 0.44 0.43 -0.55 8.34 8.80 2whuA1 PHE 114 HA -0.05 0.14 0.99 -0.75 4.62 4.95 2whuA1 PHE 114 HB2 -0.27 -0.07 0.11 -0.04 3.15 2.88 2whuA1 PHE 114 HB3 -0.39 0.10 0.09 -0.04 3.06 2.82 2whuA1 PHE 114 HD2 -0.01 0.09 -0.09 -0.04 7.28 7.24 2whuA1 PHE 114 HE2 -1.09 -0.01 -0.14 -0.04 7.38 6.09 2whuA1 PHE 114 HZ -0.52 -0.01 -0.11 -0.04 7.32 6.65 2whuA1 ILE 115 H 0.08 0.81 0.25 -0.55 8.25 8.84 2whuA1 ILE 115 HA -0.01 0.22 0.95 -0.75 4.18 4.58 2whuA1 ILE 115 HB 0.09 -0.07 -0.05 -0.04 1.89 1.82 2whuA1 ILE 115 HG12 0.13 -0.01 -0.02 -0.04 1.49 1.54 2whuA1 ILE 115 HG13 0.05 0.06 -0.48 -0.04 1.21 0.81 2whuA1 ILE 115 HG23 0.19 -0.01 -0.18 -0.04 0.93 0.90 2whuA1 ILE 115 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 2whuA1 TYR 116 H 0.10 0.68 0.38 -0.55 8.29 8.90 2whuA1 TYR 116 HA 0.05 0.35 1.20 -0.75 4.56 5.41 2whuA1 TYR 116 HB2 0.11 -0.09 0.15 -0.04 3.06 3.19 2whuA1 TYR 116 HB3 0.05 0.03 -0.08 -0.04 2.98 2.93 2whuA1 TYR 116 HD2 0.01 0.05 -0.09 -0.04 7.15 7.08 2whuA1 TYR 116 HE2 -0.67 0.00 -0.14 -0.04 6.85 6.00 2whuA1 ASN 117 H 0.11 0.59 0.37 -0.55 8.53 9.04 2whuA1 ASN 117 HA 0.17 0.20 0.99 -0.75 4.76 5.37 2whuA1 ASN 117 HB2 0.08 -0.03 0.01 -0.04 2.88 2.90 2whuA1 ASN 117 HB3 0.01 -0.05 0.25 -0.04 2.79 2.95 2whuA1 ASN 117 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.90 2whuA1 ASN 117 HD22 -0.03 -0.03 -0.00 -0.04 7.74 7.64 2whuA1 VAL 118 H 0.07 0.88 0.51 -0.55 8.24 9.15 2whuA1 VAL 118 HA -0.16 0.27 1.34 -0.75 4.13 4.83 2whuA1 VAL 118 HB -0.14 -0.04 -0.04 -0.04 2.12 1.86 2whuA1 VAL 118 HG13 0.10 0.04 -0.08 -0.04 0.97 0.98 2whuA1 VAL 118 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 2whuA1 LYS 119 H -0.12 0.61 0.52 -0.55 8.42 8.87 2whuA1 LYS 119 HA -0.03 0.37 1.31 -0.75 4.32 5.22 2whuA1 LYS 119 HB2 -0.04 -0.08 -0.01 -0.04 1.87 1.70 2whuA1 LYS 119 HB3 -0.03 0.03 0.16 -0.04 1.79 1.91 2whuA1 LYS 119 HG2 -0.08 -0.00 -0.20 -0.04 1.46 1.13 2whuA1 LYS 119 HG3 -0.06 -0.05 -0.05 -0.04 1.46 1.26 2whuA1 LYS 119 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2whuA1 LYS 119 HD3 -0.03 0.09 -0.23 -0.04 1.68 1.47 2whuA1 LYS 119 HE2 -0.05 0.01 -0.14 -0.04 2.99 2.77 2whuA1 LYS 119 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2whuA1 ILE 120 H -0.03 0.50 0.54 -0.55 8.25 8.71 2whuA1 ILE 120 HA 0.04 0.36 1.47 -0.75 4.18 5.30 2whuA1 ILE 120 HB 0.10 0.06 -0.26 -0.04 1.89 1.75 2whuA1 ILE 120 HG12 0.19 -0.07 -0.30 -0.04 1.49 1.27 2whuA1 ILE 120 HG13 0.12 0.05 -0.48 -0.04 1.21 0.85 2whuA1 ILE 120 HG23 0.23 -0.02 -0.21 -0.04 0.93 0.88 2whuA1 ILE 120 HD13 0.12 0.02 -0.17 -0.04 0.88 0.81 2whuA1 SER 121 H 0.05 0.75 0.55 -0.55 8.46 9.26 2whuA1 SER 121 HA 0.06 0.32 1.44 -0.75 4.49 5.56 2whuA1 SER 121 HB2 0.02 0.00 -0.09 -0.04 3.95 3.85 2whuA1 SER 121 HB3 0.03 -0.04 0.12 -0.04 3.93 4.00 2whuA1 GLY 122 H 0.07 0.38 0.37 -0.55 8.43 8.70 2whuA1 GLY 122 HA2 0.11 0.33 1.20 -0.51 4.01 5.14 2whuA1 GLY 122 HA3 0.19 0.00 0.33 -0.51 4.01 4.03 2whuA1 GLU 123 H -0.02 0.76 0.47 -0.55 8.60 9.27 2whuA1 GLU 123 HA 0.09 -0.05 0.65 -0.75 4.29 4.23 2whuA1 GLU 123 HB2 0.01 -0.05 0.23 -0.04 2.09 2.25 2whuA1 GLU 123 HB3 0.03 0.07 -0.33 -0.04 1.99 1.71 2whuA1 GLU 123 HG2 -0.05 0.02 -0.24 -0.04 2.34 2.03 2whuA1 GLU 123 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.23 2whuA1 ASN 124 H -0.02 0.18 0.24 -0.55 8.53 8.39 2whuA1 ASN 124 HA -0.05 0.08 0.27 -0.75 4.76 4.30 2whuA1 ASN 124 HB2 -0.06 -0.04 -0.08 -0.04 2.88 2.66 2whuA1 ASN 124 HB3 -0.13 0.19 0.20 -0.04 2.79 3.01 2whuA1 ASN 124 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 2whuA1 ASN 124 HD22 -0.05 0.85 -0.03 -0.04 7.74 8.47 2whuA1 PHE 125 H -0.01 -0.05 -0.13 -0.55 8.34 7.60 2whuA1 PHE 125 HA -0.05 0.11 0.63 -0.75 4.62 4.56 2whuA1 PHE 125 HB2 -0.07 -0.02 0.05 -0.04 3.15 3.07 2whuA1 PHE 125 HB3 -0.09 -0.02 -0.07 -0.04 3.06 2.85 2whuA1 PHE 125 HD2 -0.14 -0.06 -0.10 -0.04 7.28 6.94 2whuA1 PHE 125 HE2 -0.51 0.02 -0.13 -0.04 7.38 6.72 2whuA1 PHE 125 HZ 0.00 0.05 -0.20 -0.04 7.32 7.13 2whuA1 PRO 126 HA 0.02 0.18 0.46 -0.51 4.44 4.60 2whuA1 PRO 126 HB2 -0.00 -0.12 0.01 -0.04 2.28 2.12 2whuA1 PRO 126 HB3 0.01 0.11 0.07 -0.04 2.02 2.16 2whuA1 PRO 126 HG2 0.02 -0.01 0.14 -0.04 2.03 2.13 2whuA1 PRO 126 HG3 0.01 0.21 0.11 -0.04 2.03 2.32 2whuA1 PRO 126 HD2 0.09 -0.06 0.26 -0.04 3.68 3.92 2whuA1 PRO 126 HD3 -0.01 0.52 0.38 -0.04 3.65 4.49 2whuA1 PRO 127 HA 0.02 0.12 0.12 -0.51 4.44 4.19 2whuA1 PRO 127 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 2whuA1 PRO 127 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2whuA1 PRO 127 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2whuA1 PRO 127 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2whuA1 PRO 127 HD2 0.01 0.09 0.15 -0.04 3.68 3.88 2whuA1 PRO 127 HD3 0.02 0.11 0.23 -0.04 3.65 3.97 2whuA1 ASN 128 H -0.01 0.07 -0.34 -0.55 8.53 7.70 2whuA1 ASN 128 HA -0.03 0.28 0.85 -0.75 4.76 5.11 2whuA1 ASN 128 HB2 -0.02 -0.03 0.07 -0.04 2.88 2.86 2whuA1 ASN 128 HB3 -0.02 0.03 0.16 -0.04 2.79 2.92 2whuA1 ASN 128 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.95 2whuA1 ASN 128 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 2whuA1 GLY 129 H -0.03 0.67 -0.22 -0.55 8.43 8.31 2whuA1 GLY 129 HA2 -0.09 0.20 0.76 -0.51 4.01 4.37 2whuA1 GLY 129 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.77 2whuA1 PRO 130 HA -0.16 0.19 0.20 -0.51 4.44 4.16 2whuA1 PRO 130 HB2 -0.27 -0.02 -0.13 -0.04 2.28 1.83 2whuA1 PRO 130 HB3 -0.21 0.13 -0.02 -0.04 2.02 1.88 2whuA1 PRO 130 HG2 -0.99 -0.00 -0.00 -0.04 2.03 0.99 2whuA1 PRO 130 HG3 -0.60 0.10 0.01 -0.04 2.03 1.49 2whuA1 PRO 130 HD2 -0.43 0.06 0.18 -0.04 3.68 3.46 2whuA1 PRO 130 HD3 -0.27 0.20 0.17 -0.04 3.65 3.72 2whuA1 VAL 131 H -0.23 0.13 -0.24 -0.55 8.24 7.36 2whuA1 VAL 131 HA -0.23 0.07 0.47 -0.75 4.13 3.68 2whuA1 VAL 131 HB -0.34 0.00 0.04 -0.04 2.12 1.78 2whuA1 VAL 131 HG13 -0.60 0.02 -0.13 -0.04 0.97 0.22 2whuA1 VAL 131 HG23 -0.28 0.01 -0.07 -0.04 0.95 0.57 2whuA1 MET 132 H -0.09 0.10 -0.18 -0.55 8.47 7.75 2whuA1 MET 132 HA -0.07 0.14 0.48 -0.75 4.52 4.31 2whuA1 MET 132 HB2 -0.02 0.10 -0.08 -0.04 2.15 2.10 2whuA1 MET 132 HB3 -0.02 0.10 0.05 -0.04 2.03 2.13 2whuA1 MET 132 HG2 0.05 -0.17 -0.24 -0.04 2.63 2.23 2whuA1 MET 132 HG3 0.04 0.06 -0.19 -0.04 2.56 2.43 2whuA1 MET 132 HE3 0.02 0.09 -0.09 -0.04 2.10 2.07 2whuA1 GLN 133 H -0.10 0.22 -0.43 -0.55 8.47 7.61 2whuA1 GLN 133 HA -0.06 0.22 0.73 -0.75 4.36 4.50 2whuA1 GLN 133 HB2 -0.09 -0.05 -0.12 -0.04 2.15 1.85 2whuA1 GLN 133 HB3 -0.06 -0.04 0.03 -0.04 2.02 1.91 2whuA1 GLN 133 HG2 -0.05 0.00 -0.17 -0.04 2.40 2.14 2whuA1 GLN 133 HG3 -0.05 -0.04 -0.14 -0.04 2.39 2.11 2whuA1 GLN 133 HE21 -0.02 -0.07 0.03 -0.04 6.97 6.87 2whuA1 GLN 133 HE22 -0.02 0.43 0.23 -0.04 7.69 8.28 2whuA1 LYS 134 H -0.12 0.21 -0.47 -0.55 8.42 7.48 2whuA1 LYS 134 HA -0.15 -0.13 0.34 -0.75 4.32 3.63 2whuA1 LYS 134 HB2 -0.08 0.20 -0.25 -0.04 1.87 1.69 2whuA1 LYS 134 HB3 -0.11 -0.05 0.21 -0.04 1.79 1.80 2whuA1 LYS 134 HG2 -0.23 -0.15 -0.17 -0.04 1.46 0.87 2whuA1 LYS 134 HG3 -0.16 0.06 -0.25 -0.04 1.46 1.08 2whuA1 LYS 134 HD2 -0.08 0.04 -0.16 -0.04 1.69 1.45 2whuA1 LYS 134 HD3 -0.10 -0.06 -0.11 -0.04 1.68 1.38 2whuA1 LYS 134 HE2 -0.23 -0.05 -0.45 -0.04 2.99 2.22 2whuA1 LYS 134 HE3 -0.14 0.22 -0.51 -0.04 2.99 2.52 2whuA1 LYS 135 H -0.13 0.37 0.02 -0.55 8.42 8.13 2whuA1 LYS 135 HA -0.07 0.31 0.99 -0.75 4.32 4.80 2whuA1 LYS 135 HB2 -0.11 -0.10 -0.00 -0.04 1.87 1.62 2whuA1 LYS 135 HB3 -0.07 -0.11 0.22 -0.04 1.79 1.79 2whuA1 LYS 135 HG2 -0.08 0.04 -0.35 -0.04 1.46 1.03 2whuA1 LYS 135 HG3 -0.07 -0.03 -0.09 -0.04 1.46 1.23 2whuA1 LYS 135 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.53 2whuA1 LYS 135 HD3 -0.05 0.22 -0.16 -0.04 1.68 1.65 2whuA1 LYS 135 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.83 2whuA1 LYS 135 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 2whuA1 THR 136 H -0.13 0.02 -0.12 -0.55 8.28 7.50 2whuA1 THR 136 HA -0.10 0.32 1.07 -0.75 4.39 4.93 2whuA1 THR 136 HB -0.18 -0.03 0.09 -0.04 4.32 4.16 2whuA1 THR 136 HG23 -0.13 0.01 -0.15 -0.04 1.22 0.91 2whuA1 GLN 137 H -0.10 0.36 0.13 -0.55 8.47 8.32 2whuA1 GLN 137 HA -0.01 0.16 0.74 -0.75 4.36 4.50 2whuA1 GLN 137 HB2 -0.03 -0.00 -0.37 -0.04 2.15 1.70 2whuA1 GLN 137 HB3 -0.00 0.00 0.01 -0.04 2.02 1.98 2whuA1 GLN 137 HG2 -0.01 0.10 -0.25 -0.04 2.40 2.21 2whuA1 GLN 137 HG3 -0.04 -0.04 -0.90 -0.04 2.39 1.38 2whuA1 GLN 137 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.83 2whuA1 GLN 137 HE22 -0.01 0.09 -0.09 -0.04 7.69 7.64 2whuA1 GLY 138 H -0.12 -0.02 0.01 -0.55 8.43 7.76 2whuA1 GLY 138 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 2whuA1 GLY 138 HA3 0.05 0.30 0.80 -0.51 4.01 4.65 2whuA1 TRP 139 H 0.30 0.22 0.22 -0.55 7.97 8.17 2whuA1 TRP 139 HA 0.08 0.16 0.95 -0.75 4.62 5.06 2whuA1 TRP 139 HB2 0.04 0.06 0.09 -0.04 3.23 3.38 2whuA1 TRP 139 HB3 -0.00 0.14 -0.03 -0.04 3.23 3.29 2whuA1 TRP 139 HD1 0.11 -0.03 -0.10 -0.04 7.22 7.16 2whuA1 TRP 139 HE1 0.14 0.43 -0.12 -0.04 10.20 10.61 2whuA1 TRP 139 HE3 0.00 0.13 -0.19 -0.04 7.59 7.48 2whuA1 TRP 139 HZ2 0.31 0.02 -0.27 -0.04 7.44 7.47 2whuA1 TRP 139 HZ3 0.06 -0.01 -0.38 -0.04 7.13 6.76 2whuA1 TRP 139 HH2 0.34 -0.02 -0.23 -0.04 7.19 7.24 2whuA1 GLU 140 H 0.28 0.53 0.33 -0.55 8.60 9.19 2whuA1 GLU 140 HA 0.12 0.10 0.79 -0.75 4.29 4.55 2whuA1 GLU 140 HB2 0.08 -0.08 0.20 -0.04 2.09 2.24 2whuA1 GLU 140 HB3 0.05 0.09 0.09 -0.04 1.99 2.17 2whuA1 GLU 140 HG2 0.18 -0.04 -0.08 -0.04 2.34 2.35 2whuA1 GLU 140 HG3 -0.08 -0.06 -0.02 -0.04 2.34 2.14 2whuA1 PRO 141 HA 0.01 0.14 0.71 -0.51 4.44 4.78 2whuA1 PRO 141 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 2whuA1 PRO 141 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 2whuA1 PRO 141 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 2whuA1 PRO 141 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2whuA1 PRO 141 HD2 0.07 0.06 0.32 -0.04 3.68 4.09 2whuA1 PRO 141 HD3 0.06 0.08 0.24 -0.04 3.65 3.98 2whuA1 SER 142 H -0.06 0.56 0.41 -0.55 8.46 8.82 2whuA1 SER 142 HA -0.05 0.20 0.89 -0.75 4.49 4.78 2whuA1 SER 142 HB2 -0.14 -0.12 0.14 -0.04 3.95 3.79 2whuA1 SER 142 HB3 -0.13 0.13 -0.12 -0.04 3.93 3.77 2whuA1 THR 143 H -0.11 0.23 0.14 -0.55 8.28 7.99 2whuA1 THR 143 HA -0.09 0.43 0.95 -0.75 4.39 4.93 2whuA1 THR 143 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 2whuA1 THR 143 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 2whuA1 GLU 144 H -0.12 0.56 0.30 -0.55 8.60 8.79 2whuA1 GLU 144 HA -0.15 0.29 1.03 -0.75 4.29 4.71 2whuA1 GLU 144 HB2 -0.16 0.01 -0.02 -0.04 2.09 1.89 2whuA1 GLU 144 HB3 -0.11 -0.04 0.12 -0.04 1.99 1.92 2whuA1 GLU 144 HG2 -0.08 0.01 -0.25 -0.04 2.34 1.98 2whuA1 GLU 144 HG3 -0.12 -0.03 -0.22 -0.04 2.34 1.93 2whuA1 ARG 145 H -0.10 0.77 0.43 -0.55 8.46 9.01 2whuA1 ARG 145 HA -0.07 0.15 0.84 -0.75 4.34 4.51 2whuA1 ARG 145 HB2 -0.02 0.05 0.32 -0.04 1.90 2.20 2whuA1 ARG 145 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2whuA1 ARG 145 HG2 0.00 -0.03 0.02 -0.04 1.67 1.61 2whuA1 ARG 145 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 2whuA1 ARG 145 HD2 0.06 0.02 0.05 -0.04 3.22 3.31 2whuA1 ARG 145 HD3 0.05 -0.04 0.02 -0.04 3.22 3.21 2whuA1 LEU 146 H -0.19 0.84 0.51 -0.55 8.37 8.98 2whuA1 LEU 146 HA -0.05 0.53 1.21 -0.75 4.35 5.29 2whuA1 LEU 146 HB2 -0.72 -0.03 -0.03 -0.04 1.64 0.83 2whuA1 LEU 146 HB3 -0.14 -0.02 -0.07 -0.04 1.64 1.37 2whuA1 LEU 146 HG -0.06 -0.08 -0.36 -0.04 1.64 1.11 2whuA1 LEU 146 HD13 -0.17 0.04 -0.18 -0.04 0.93 0.58 2whuA1 LEU 146 HD23 0.22 -0.00 -0.25 -0.04 0.89 0.82 2whuA1 PHE 147 H -0.20 0.57 0.37 -0.55 8.34 8.53 2whuA1 PHE 147 HA -0.00 0.05 0.58 -0.75 4.62 4.49 2whuA1 PHE 147 HB2 -0.01 -0.03 0.16 -0.04 3.15 3.23 2whuA1 PHE 147 HB3 -0.03 0.02 -0.14 -0.04 3.06 2.88 2whuA1 PHE 147 HD2 -0.03 0.14 -0.14 -0.04 7.28 7.21 2whuA1 PHE 147 HE2 -0.03 0.00 -0.07 -0.04 7.38 7.24 2whuA1 PHE 147 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 2whuA1 ALA 148 H 0.12 0.08 0.13 -0.55 8.40 8.18 2whuA1 ALA 148 HA -0.18 0.24 0.73 -0.75 4.34 4.38 2whuA1 ALA 148 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 2whuA1 ARG 149 H -0.12 0.61 0.14 -0.55 8.46 8.54 2whuA1 ARG 149 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 2whuA1 ARG 149 HB2 0.02 0.14 -0.10 -0.04 1.90 1.92 2whuA1 ARG 149 HB3 -0.14 0.00 -0.02 -0.04 1.80 1.60 2whuA1 ARG 149 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.44 2whuA1 ARG 149 HG3 0.11 0.00 0.03 -0.04 1.67 1.77 2whuA1 ARG 149 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 2whuA1 ARG 149 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 2whuA1 ASP 150 H 0.01 0.16 0.13 -0.55 8.40 8.15 2whuA1 ASP 150 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2whuA1 ASP 150 HB2 -0.00 0.14 0.28 -0.04 2.71 3.09 2whuA1 ASP 150 HB3 0.01 0.02 0.24 -0.04 2.70 2.93 2whuA1 GLY 151 H -0.00 0.02 -0.16 -0.55 8.43 7.74 2whuA1 GLY 151 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 2whuA1 GLY 151 HA3 0.04 0.10 0.38 -0.51 4.01 4.01 2whuA1 MET 152 H -0.03 0.34 -0.76 -0.55 8.47 7.47 2whuA1 MET 152 HA 0.04 0.15 0.85 -0.75 4.52 4.81 2whuA1 MET 152 HB2 -0.08 0.05 0.07 -0.04 2.15 2.15 2whuA1 MET 152 HB3 -0.04 0.06 0.15 -0.04 2.03 2.15 2whuA1 MET 152 HG2 0.05 -0.01 0.02 -0.04 2.63 2.65 2whuA1 MET 152 HG3 0.01 0.08 0.00 -0.04 2.56 2.62 2whuA1 MET 152 HE3 -0.03 -0.01 -0.02 -0.04 2.10 1.99 2whuA1 LEU 153 H -0.18 0.59 0.33 -0.55 8.37 8.56 2whuA1 LEU 153 HA -0.35 0.14 0.75 -0.75 4.35 4.15 2whuA1 LEU 153 HB2 -0.84 0.01 -0.01 -0.04 1.64 0.76 2whuA1 LEU 153 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.50 2whuA1 LEU 153 HG -0.11 0.01 -0.17 -0.04 1.64 1.34 2whuA1 LEU 153 HD13 -0.26 0.02 -0.22 -0.04 0.93 0.43 2whuA1 LEU 153 HD23 -0.45 -0.00 -0.14 -0.04 0.89 0.26 2whuA1 ILE 154 H -0.60 0.90 0.34 -0.55 8.25 8.33 2whuA1 ILE 154 HA -0.34 0.29 1.22 -0.75 4.18 4.59 2whuA1 ILE 154 HB -1.66 -0.05 0.11 -0.04 1.89 0.25 2whuA1 ILE 154 HG12 -0.81 0.04 -0.13 -0.04 1.49 0.55 2whuA1 ILE 154 HG13 -0.38 -0.04 -0.05 -0.04 1.21 0.71 2whuA1 ILE 154 HG23 -0.12 0.01 0.05 -0.04 0.93 0.83 2whuA1 ILE 154 HD13 -0.22 0.01 -0.25 -0.04 0.88 0.38 2whuA1 GLY 155 H -0.22 0.46 0.42 -0.55 8.43 8.54 2whuA1 GLY 155 HA2 -0.07 0.24 0.83 -0.51 4.01 4.49 2whuA1 GLY 155 HA3 -0.13 -0.03 0.20 -0.51 4.01 3.54 2whuA1 ASN 156 H -0.08 0.35 0.28 -0.55 8.53 8.53 2whuA1 ASN 156 HA -0.16 0.44 0.88 -0.75 4.76 5.16 2whuA1 ASN 156 HB2 -0.03 0.03 0.16 -0.04 2.88 3.00 2whuA1 ASN 156 HB3 -0.25 -0.06 0.03 -0.04 2.79 2.47 2whuA1 ASN 156 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.01 2whuA1 ASN 156 HD22 0.09 -0.02 -0.22 -0.04 7.74 7.56 2whuA1 ASP 157 H -0.38 0.51 0.34 -0.55 8.40 8.33 2whuA1 ASP 157 HA -0.37 0.23 0.96 -0.75 4.63 4.69 2whuA1 ASP 157 HB2 -0.25 -0.04 -0.31 -0.04 2.71 2.08 2whuA1 ASP 157 HB3 -0.39 -0.03 0.05 -0.04 2.70 2.29 2whuA1 TYR 158 H -0.28 0.22 0.18 -0.55 8.29 7.86 2whuA1 TYR 158 HA -0.04 0.16 1.01 -0.75 4.56 4.94 2whuA1 TYR 158 HB2 -0.04 0.02 0.21 -0.04 3.06 3.21 2whuA1 TYR 158 HB3 -0.02 -0.00 0.08 -0.04 2.98 3.00 2whuA1 TYR 158 HD2 -0.02 0.02 0.05 -0.04 7.15 7.16 2whuA1 TYR 158 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.80 2whuA1 MET 159 H -0.02 0.62 0.32 -0.55 8.47 8.85 2whuA1 MET 159 HA -0.03 0.16 0.71 -0.75 4.52 4.61 2whuA1 MET 159 HB2 -0.02 0.02 0.02 -0.04 2.15 2.14 2whuA1 MET 159 HB3 -0.12 0.00 -0.03 -0.04 2.03 1.84 2whuA1 MET 159 HG2 -0.55 -0.13 -0.39 -0.04 2.63 1.52 2whuA1 MET 159 HG3 -1.76 0.02 -0.11 -0.04 2.56 0.67 2whuA1 MET 159 HE3 -1.62 -0.00 -0.14 -0.04 2.10 0.29 2whuA1 ALA 160 H 0.24 0.32 0.23 -0.55 8.40 8.64 2whuA1 ALA 160 HA 0.17 0.18 0.87 -0.75 4.34 4.81 2whuA1 ALA 160 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.27 2whuA1 LEU 161 H 0.12 0.38 0.15 -0.55 8.37 8.48 2whuA1 LEU 161 HA -0.30 0.23 0.83 -0.75 4.35 4.36 2whuA1 LEU 161 HB2 -0.06 0.16 0.16 -0.04 1.64 1.85 2whuA1 LEU 161 HB3 -0.15 -0.00 -0.07 -0.04 1.64 1.38 2whuA1 LEU 161 HG -2.51 0.02 -0.20 -0.04 1.64 -1.09 2whuA1 LEU 161 HD13 -0.25 -0.01 -0.18 -0.04 0.93 0.45 2whuA1 LEU 161 HD23 -1.05 0.04 -0.22 -0.04 0.89 -0.39 2whuA1 LYS 162 H 0.00 0.66 0.17 -0.55 8.42 8.69 2whuA1 LYS 162 HA -0.02 0.18 0.50 -0.75 4.32 4.22 2whuA1 LYS 162 HB2 -0.00 -0.02 -0.23 -0.04 1.87 1.57 2whuA1 LYS 162 HB3 -0.04 0.06 -0.10 -0.04 1.79 1.67 2whuA1 LYS 162 HG2 0.22 0.02 -0.06 -0.04 1.46 1.60 2whuA1 LYS 162 HG3 0.15 0.00 -0.21 -0.04 1.46 1.35 2whuA1 LYS 162 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 2whuA1 LYS 162 HD3 0.12 -0.03 -0.07 -0.04 1.68 1.66 2whuA1 LYS 162 HE2 0.04 0.26 -0.10 -0.04 2.99 3.14 2whuA1 LYS 162 HE3 0.05 -0.05 -0.01 -0.04 2.99 2.93 2whuA1 LEU 163 H -0.15 0.39 -0.12 -0.55 8.37 7.93 2whuA1 LEU 163 HA -0.07 0.25 0.97 -0.75 4.35 4.74 2whuA1 LEU 163 HB2 -0.07 -0.14 -0.16 -0.04 1.64 1.23 2whuA1 LEU 163 HB3 -0.07 0.14 0.02 -0.04 1.64 1.70 2whuA1 LEU 163 HG 0.01 -0.02 -0.42 -0.04 1.64 1.17 2whuA1 LEU 163 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2whuA1 LEU 163 HD23 -0.09 0.01 -0.20 -0.04 0.89 0.57 2whuA1 GLU 164 H -0.06 0.59 0.20 -0.55 8.60 8.78 2whuA1 GLU 164 HA -0.04 0.01 0.57 -0.75 4.29 4.09 2whuA1 GLU 164 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 2whuA1 GLU 164 HB3 -0.05 -0.01 0.20 -0.04 1.99 2.09 2whuA1 GLU 164 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.07 2whuA1 GLU 164 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2whuA1 GLY 165 H -0.03 0.15 0.17 -0.55 8.43 8.17 2whuA1 GLY 165 HA2 -0.03 0.02 0.35 -0.51 4.01 3.84 2whuA1 GLY 165 HA3 -0.03 0.14 0.68 -0.51 4.01 4.28 2whuA1 GLY 166 H -0.07 0.50 -0.18 -0.55 8.43 8.14 2whuA1 GLY 166 HA2 -0.09 0.01 0.34 -0.51 4.01 3.76 2whuA1 GLY 166 HA3 -0.05 0.14 0.59 -0.51 4.01 4.18 2whuA1 GLY 167 H -0.07 0.09 -0.40 -0.55 8.43 7.50 2whuA1 GLY 167 HA2 -0.06 0.08 0.46 -0.51 4.01 3.99 2whuA1 GLY 167 HA3 -0.05 0.00 0.30 -0.51 4.01 3.75 2whuA1 HIS 168 H 0.08 0.26 0.19 -0.55 8.41 8.39 2whuA1 HIS 168 HA 0.06 0.26 0.44 -0.75 4.63 4.64 2whuA1 HIS 168 HB2 0.06 -0.04 -0.02 -0.04 3.26 3.22 2whuA1 HIS 168 HB3 0.08 -0.07 -0.10 -0.04 3.20 3.07 2whuA1 HIS 168 HD2 0.05 -0.08 -0.44 -0.04 6.97 6.45 2whuA1 HIS 168 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2whuA1 TYR 169 H 0.27 0.47 0.15 -0.55 8.29 8.63 2whuA1 TYR 169 HA 0.11 0.08 0.77 -0.75 4.56 4.76 2whuA1 TYR 169 HB2 0.02 0.01 -0.14 -0.04 3.06 2.91 2whuA1 TYR 169 HB3 0.02 0.03 0.12 -0.04 2.98 3.10 2whuA1 TYR 169 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 2whuA1 TYR 169 HE2 -0.16 -0.03 -0.04 -0.04 6.85 6.58 2whuA1 LEU 170 H 0.10 0.13 0.18 -0.55 8.37 8.24 2whuA1 LEU 170 HA 0.10 0.26 0.54 -0.75 4.35 4.49 2whuA1 LEU 170 HB2 0.06 -0.06 0.12 -0.04 1.64 1.71 2whuA1 LEU 170 HB3 0.06 0.01 0.13 -0.04 1.64 1.80 2whuA1 LEU 170 HG 0.08 0.01 0.02 -0.04 1.64 1.71 2whuA1 LEU 170 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 2whuA1 LEU 170 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 2whuA1 CYS 171 H 0.09 0.30 0.23 -0.55 8.50 8.57 2whuA1 CYS 171 HA -0.09 0.19 0.81 -0.75 4.58 4.74 2whuA1 CYS 171 HB2 -0.09 0.05 -0.37 -0.04 2.97 2.52 2whuA1 CYS 171 HB3 0.24 -0.01 -0.12 -0.04 2.97 3.04 2whuA1 GLU 172 H -0.03 0.72 0.37 -0.55 8.60 9.11 2whuA1 GLU 172 HA 0.08 0.20 1.13 -0.75 4.29 4.94 2whuA1 GLU 172 HB2 0.20 -0.03 0.12 -0.04 2.09 2.34 2whuA1 GLU 172 HB3 0.04 -0.01 0.20 -0.04 1.99 2.18 2whuA1 GLU 172 HG2 -0.01 0.01 -0.41 -0.04 2.34 1.89 2whuA1 GLU 172 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 2whuA1 PHE 173 H -0.01 0.50 0.42 -0.55 8.34 8.70 2whuA1 PHE 173 HA -0.18 0.28 0.93 -0.75 4.62 4.89 2whuA1 PHE 173 HB2 -0.27 0.07 0.26 -0.04 3.15 3.17 2whuA1 PHE 173 HB3 -0.24 -0.02 -0.09 -0.04 3.06 2.66 2whuA1 PHE 173 HD2 -0.25 -0.03 -0.29 -0.04 7.28 6.67 2whuA1 PHE 173 HE2 -0.32 -0.00 -0.20 -0.04 7.38 6.82 2whuA1 PHE 173 HZ -0.60 0.01 -0.19 -0.04 7.32 6.51 2whuA1 LYS 174 H -0.14 0.64 0.37 -0.55 8.42 8.74 2whuA1 LYS 174 HA -0.09 0.40 0.98 -0.75 4.32 4.86 2whuA1 LYS 174 HB2 -0.07 -0.08 0.14 -0.04 1.87 1.83 2whuA1 LYS 174 HB3 -0.05 0.03 0.13 -0.04 1.79 1.85 2whuA1 LYS 174 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.38 2whuA1 LYS 174 HG3 -0.05 -0.03 -0.22 -0.04 1.46 1.12 2whuA1 LYS 174 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 2whuA1 LYS 174 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2whuA1 LYS 174 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2whuA1 LYS 174 HE3 -0.01 0.04 0.01 -0.04 2.99 3.00 2whuA1 SER 175 H -0.18 0.52 0.38 -0.55 8.46 8.63 2whuA1 SER 175 HA -0.20 0.31 1.17 -0.75 4.49 5.02 2whuA1 SER 175 HB2 -0.42 -0.10 -0.08 -0.04 3.95 3.31 2whuA1 SER 175 HB3 -0.87 0.06 -0.13 -0.04 3.93 2.95 2whuA1 THR 176 H -0.22 0.66 0.42 -0.55 8.28 8.60 2whuA1 THR 176 HA -0.28 0.27 1.08 -0.75 4.39 4.71 2whuA1 THR 176 HB -0.02 -0.06 0.20 -0.04 4.32 4.40 2whuA1 THR 176 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 2whuA1 TYR 177 H -0.14 0.64 0.36 -0.55 8.29 8.60 2whuA1 TYR 177 HA 0.37 0.20 1.05 -0.75 4.56 5.43 2whuA1 TYR 177 HB2 -0.03 -0.08 0.09 -0.04 3.06 3.00 2whuA1 TYR 177 HB3 0.33 0.03 -0.07 -0.04 2.98 3.23 2whuA1 TYR 177 HD2 0.10 0.03 -0.16 -0.04 7.15 7.08 2whuA1 TYR 177 HE2 -0.68 0.01 -0.23 -0.04 6.85 5.90 2whuA1 LYS 178 H 0.50 0.87 0.38 -0.55 8.42 9.61 2whuA1 LYS 178 HA 0.25 0.11 1.10 -0.75 4.32 5.03 2whuA1 LYS 178 HB2 0.14 -0.07 -0.21 -0.04 1.87 1.69 2whuA1 LYS 178 HB3 0.16 -0.03 0.06 -0.04 1.79 1.93 2whuA1 LYS 178 HG2 0.11 0.14 -0.04 -0.04 1.46 1.63 2whuA1 LYS 178 HG3 0.08 -0.06 -0.03 -0.04 1.46 1.41 2whuA1 LYS 178 HD2 0.07 0.00 -0.11 -0.04 1.69 1.61 2whuA1 LYS 178 HD3 0.05 0.03 -0.05 -0.04 1.68 1.66 2whuA1 LYS 178 HE2 0.06 -0.04 -0.07 -0.04 2.99 2.90 2whuA1 LYS 178 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.91 2whuA1 ALA 179 H 0.24 0.17 0.14 -0.55 8.40 8.40 2whuA1 ALA 179 HA -0.02 0.04 0.51 -0.75 4.34 4.11 2whuA1 ALA 179 HB3 -0.38 0.03 0.09 -0.04 1.41 1.11 2whuA1 LYS 180 H -0.05 0.65 0.43 -0.55 8.42 8.89 2whuA1 LYS 180 HA -0.00 0.08 0.79 -0.75 4.32 4.43 2whuA1 LYS 180 HB2 -0.08 0.31 -0.10 -0.04 1.87 1.96 2whuA1 LYS 180 HB3 -0.04 -0.11 -0.03 -0.04 1.79 1.58 2whuA1 LYS 180 HG2 -0.02 -0.09 -0.01 -0.04 1.46 1.30 2whuA1 LYS 180 HG3 -0.01 -0.10 -0.09 -0.04 1.46 1.22 2whuA1 LYS 180 HD2 -0.11 0.20 -0.35 -0.04 1.69 1.39 2whuA1 LYS 180 HD3 -0.05 -0.07 -0.03 -0.04 1.68 1.48 2whuA1 LYS 180 HE2 -0.04 -0.10 -0.04 -0.04 2.99 2.77 2whuA1 LYS 180 HE3 -0.06 -0.06 -0.13 -0.04 2.99 2.70 2whuA1 LYS 181 H -0.08 0.19 0.11 -0.55 8.42 8.08 2whuA1 LYS 181 HA -0.03 0.15 0.67 -0.75 4.32 4.36 2whuA1 LYS 181 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 2whuA1 LYS 181 HB3 -0.04 -0.05 0.03 -0.04 1.79 1.69 2whuA1 LYS 181 HG2 -0.08 0.02 0.08 -0.04 1.46 1.44 2whuA1 LYS 181 HG3 -0.07 0.03 -0.29 -0.04 1.46 1.09 2whuA1 LYS 181 HD2 -0.03 -0.00 -0.05 -0.04 1.69 1.56 2whuA1 LYS 181 HD3 -0.03 -0.10 -0.03 -0.04 1.68 1.48 2whuA1 LYS 181 HE2 -0.06 -0.06 -0.10 -0.04 2.99 2.73 2whuA1 LYS 181 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 2whuA1 PRO 182 HA -0.02 0.09 0.39 -0.51 4.44 4.39 2whuA1 PRO 182 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2whuA1 PRO 182 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2whuA1 PRO 182 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 2whuA1 PRO 182 HG3 -0.00 0.07 0.01 -0.04 2.03 2.07 2whuA1 PRO 182 HD2 -0.02 0.07 0.15 -0.04 3.68 3.85 2whuA1 PRO 182 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 2whuA1 VAL 183 H -0.00 0.22 0.21 -0.55 8.24 8.12 2whuA1 VAL 183 HA -0.04 0.15 0.72 -0.75 4.13 4.20 2whuA1 VAL 183 HB -0.10 -0.06 -0.07 -0.04 2.12 1.86 2whuA1 VAL 183 HG13 -0.13 0.05 -0.41 -0.04 0.97 0.44 2whuA1 VAL 183 HG23 -0.25 0.01 -0.12 -0.04 0.95 0.56 2whuA1 ARG 184 H -0.02 0.15 0.06 -0.55 8.46 8.10 2whuA1 ARG 184 HA 0.01 0.02 0.55 -0.75 4.34 4.16 2whuA1 ARG 184 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.93 2whuA1 ARG 184 HB3 -0.01 0.11 0.01 -0.04 1.80 1.87 2whuA1 ARG 184 HG2 -0.00 0.01 0.01 -0.04 1.67 1.65 2whuA1 ARG 184 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.60 2whuA1 ARG 184 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2whuA1 ARG 184 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2whuA1 MET 185 H 0.02 0.08 0.25 -0.55 8.47 8.28 2whuA1 MET 185 HA 0.03 0.08 0.46 -0.75 4.52 4.34 2whuA1 MET 185 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 2whuA1 MET 185 HB3 -0.01 0.11 0.15 -0.04 2.03 2.24 2whuA1 MET 185 HG2 0.02 -0.01 0.19 -0.04 2.63 2.80 2whuA1 MET 185 HG3 0.01 -0.12 0.09 -0.04 2.56 2.50 2whuA1 MET 185 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 2whuA1 PRO 186 HA -0.01 0.13 0.68 -0.51 4.44 4.73 2whuA1 PRO 186 HB2 -0.13 0.17 0.12 -0.04 2.28 2.40 2whuA1 PRO 186 HB3 -0.14 0.03 0.21 -0.04 2.02 2.08 2whuA1 PRO 186 HG2 0.03 -0.05 -0.10 -0.04 2.03 1.86 2whuA1 PRO 186 HG3 -0.17 0.09 0.07 -0.04 2.03 1.98 2whuA1 PRO 186 HD2 -0.09 -0.01 0.20 -0.04 3.68 3.74 2whuA1 PRO 186 HD3 -0.06 0.19 0.15 -0.04 3.65 3.88 2whuA1 GLY 187 H 0.05 0.17 0.17 -0.55 8.43 8.27 2whuA1 GLY 187 HA2 0.09 0.11 0.91 -0.51 4.01 4.61 2whuA1 GLY 187 HA3 0.09 0.02 0.38 -0.51 4.01 3.99 2whuA1 ARG 188 H 0.13 0.03 0.20 -0.55 8.46 8.27 2whuA1 ARG 188 HA 0.16 0.31 0.67 -0.75 4.34 4.72 2whuA1 ARG 188 HB2 0.09 -0.05 0.10 -0.04 1.90 2.00 2whuA1 ARG 188 HB3 0.07 0.03 0.15 -0.04 1.80 2.01 2whuA1 ARG 188 HG2 0.09 0.01 0.20 -0.04 1.67 1.93 2whuA1 ARG 188 HG3 0.07 -0.05 0.18 -0.04 1.67 1.83 2whuA1 ARG 188 HD2 -0.02 0.00 0.05 -0.04 3.22 3.22 2whuA1 ARG 188 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 2whuA1 HIS 189 H -0.03 0.65 0.51 -0.55 8.41 8.99 2whuA1 HIS 189 HA 0.02 -0.16 0.58 -0.75 4.63 4.32 2whuA1 HIS 189 HB2 -0.06 0.19 0.32 -0.04 3.26 3.67 2whuA1 HIS 189 HB3 -0.01 0.14 0.14 -0.04 3.20 3.43 2whuA1 HIS 189 HD2 -0.08 0.04 -0.11 -0.04 6.97 6.77 2whuA1 HIS 189 HE1 0.02 -0.06 -0.21 -0.04 7.75 7.46 2whuA1 GLU 190 H 0.05 0.57 0.40 -0.55 8.60 9.08 2whuA1 GLU 190 HA -0.13 0.52 1.19 -0.75 4.29 5.12 2whuA1 GLU 190 HB2 -0.03 0.01 -0.18 -0.04 2.09 1.84 2whuA1 GLU 190 HB3 -0.05 -0.00 -0.11 -0.04 1.99 1.78 2whuA1 GLU 190 HG2 -0.00 -0.16 -0.54 -0.04 2.34 1.60 2whuA1 GLU 190 HG3 0.02 0.13 -0.31 -0.04 2.34 2.13 2whuA1 ILE 191 H -0.10 0.33 0.33 -0.55 8.25 8.26 2whuA1 ILE 191 HA -0.11 0.42 1.21 -0.75 4.18 4.95 2whuA1 ILE 191 HB -0.11 -0.12 0.05 -0.04 1.89 1.67 2whuA1 ILE 191 HG12 -0.12 0.08 -0.24 -0.04 1.49 1.17 2whuA1 ILE 191 HG13 -0.07 -0.06 -0.29 -0.04 1.21 0.75 2whuA1 ILE 191 HG23 -0.12 0.02 -0.32 -0.04 0.93 0.46 2whuA1 ILE 191 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.67 2whuA1 ASP 192 H -0.08 0.84 0.37 -0.55 8.40 8.99 2whuA1 ASP 192 HA -0.06 0.27 0.98 -0.75 4.63 5.06 2whuA1 ASP 192 HB2 -0.04 0.01 0.17 -0.04 2.71 2.81 2whuA1 ASP 192 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.62 2whuA1 ARG 193 H -0.07 0.57 0.36 -0.55 8.46 8.77 2whuA1 ARG 193 HA -0.05 0.37 1.13 -0.75 4.34 5.03 2whuA1 ARG 193 HB2 -0.13 -0.11 -0.04 -0.04 1.90 1.58 2whuA1 ARG 193 HB3 -0.10 0.03 -0.17 -0.04 1.80 1.53 2whuA1 ARG 193 HG2 -0.09 0.17 -0.03 -0.04 1.67 1.67 2whuA1 ARG 193 HG3 -0.12 -0.08 -0.50 -0.04 1.67 0.93 2whuA1 ARG 193 HD2 -0.18 -0.09 -0.20 -0.04 3.22 2.71 2whuA1 ARG 193 HD3 -0.14 0.03 -0.19 -0.04 3.22 2.87 2whuA1 LYS 194 H -0.02 0.60 0.39 -0.55 8.42 8.83 2whuA1 LYS 194 HA 0.01 0.10 0.77 -0.75 4.32 4.45 2whuA1 LYS 194 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2whuA1 LYS 194 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 2whuA1 LYS 194 HG2 0.04 -0.02 -0.08 -0.04 1.46 1.36 2whuA1 LYS 194 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 2whuA1 LYS 194 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2whuA1 LYS 194 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.56 2whuA1 LYS 194 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 2whuA1 LYS 194 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 2whuA1 LEU 195 H 0.07 0.27 0.09 -0.55 8.37 8.26 2whuA1 LEU 195 HA 0.05 0.33 0.93 -0.75 4.35 4.91 2whuA1 LEU 195 HB2 -0.01 0.11 -0.29 -0.04 1.64 1.41 2whuA1 LEU 195 HB3 0.04 -0.06 -0.10 -0.04 1.64 1.49 2whuA1 LEU 195 HG 0.18 -0.10 -0.40 -0.04 1.64 1.28 2whuA1 LEU 195 HD13 0.08 0.05 -0.20 -0.04 0.93 0.82 2whuA1 LEU 195 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.47 2whuA1 ASP 196 H 0.09 0.54 0.35 -0.55 8.40 8.83 2whuA1 ASP 196 HA 0.15 0.16 1.08 -0.75 4.63 5.26 2whuA1 ASP 196 HB2 0.06 -0.01 -0.03 -0.04 2.71 2.68 2whuA1 ASP 196 HB3 0.07 0.07 -0.20 -0.04 2.70 2.61 2whuA1 VAL 197 H 0.14 0.17 0.14 -0.55 8.24 8.14 2whuA1 VAL 197 HA 0.08 0.18 1.01 -0.75 4.13 4.65 2whuA1 VAL 197 HB 0.15 -0.01 0.16 -0.04 2.12 2.38 2whuA1 VAL 197 HG13 0.08 0.04 -0.14 -0.04 0.97 0.91 2whuA1 VAL 197 HG23 0.18 -0.01 -0.05 -0.04 0.95 1.03 2whuA1 THR 198 H 0.02 0.29 0.28 -0.55 8.28 8.32 2whuA1 THR 198 HA 0.01 0.10 0.42 -0.75 4.39 4.17 2whuA1 THR 198 HB -0.01 -0.01 -0.03 -0.04 4.32 4.24 2whuA1 THR 198 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 2whuA1 SER 199 H -0.04 0.33 0.16 -0.55 8.46 8.36 2whuA1 SER 199 HA -0.15 0.12 0.01 -0.75 4.49 3.72 2whuA1 SER 199 HB2 -0.14 0.03 0.21 -0.04 3.95 4.01 2whuA1 SER 199 HB3 -0.08 0.06 -0.10 -0.04 3.93 3.77 2whuA1 HIS 200 H -0.43 0.30 0.13 -0.55 8.41 7.86 2whuA1 HIS 200 HA -0.27 0.07 0.60 -0.75 4.63 4.27 2whuA1 HIS 200 HB2 -0.60 0.06 0.23 -0.04 3.26 2.91 2whuA1 HIS 200 HB3 -0.39 0.02 -0.08 -0.04 3.20 2.71 2whuA1 HIS 200 HD2 -0.17 -0.02 -0.18 -0.04 6.97 6.55 2whuA1 HIS 200 HE1 -0.30 0.01 -0.03 -0.04 7.75 7.39 2whuA1 ASN 201 H -0.14 0.28 0.19 -0.55 8.53 8.32 2whuA1 ASN 201 HA -0.16 0.16 0.73 -0.75 4.76 4.73 2whuA1 ASN 201 HB2 -0.06 -0.10 0.21 -0.04 2.88 2.88 2whuA1 ASN 201 HB3 -0.08 0.08 0.16 -0.04 2.79 2.91 2whuA1 ASN 201 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.88 2whuA1 ASN 201 HD22 -0.03 0.12 0.00 -0.04 7.74 7.79 2whuA1 ARG 202 H -0.06 0.12 0.17 -0.55 8.46 8.14 2whuA1 ARG 202 HA -0.03 0.19 0.21 -0.75 4.34 3.95 2whuA1 ARG 202 HB2 -0.04 -0.04 0.19 -0.04 1.90 1.97 2whuA1 ARG 202 HB3 -0.01 0.03 0.02 -0.04 1.80 1.79 2whuA1 ARG 202 HG2 0.00 0.06 0.07 -0.04 1.67 1.76 2whuA1 ARG 202 HG3 -0.04 0.02 0.06 -0.04 1.67 1.66 2whuA1 ARG 202 HD2 -0.02 0.01 0.02 -0.04 3.22 3.20 2whuA1 ARG 202 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 2whuA1 ASP 203 H -0.00 -0.00 -0.09 -0.55 8.40 7.76 2whuA1 ASP 203 HA 0.08 0.35 0.98 -0.75 4.63 5.29 2whuA1 ASP 203 HB2 0.03 0.09 0.17 -0.04 2.71 2.97 2whuA1 ASP 203 HB3 0.02 0.03 0.05 -0.04 2.70 2.76 2whuA1 TYR 204 H -0.07 0.45 -0.55 -0.55 8.29 7.57 2whuA1 TYR 204 HA -0.10 0.08 0.29 -0.75 4.56 4.07 2whuA1 TYR 204 HB2 -0.08 0.14 -0.48 -0.04 3.06 2.61 2whuA1 TYR 204 HB3 -0.03 -0.05 0.15 -0.04 2.98 3.01 2whuA1 TYR 204 HD2 -0.32 0.01 -0.10 -0.04 7.15 6.70 2whuA1 TYR 204 HE2 -0.38 0.01 -0.03 -0.04 6.85 6.40 2whuA1 THR 205 H 0.03 -0.08 -0.55 -0.55 8.28 7.12 2whuA1 THR 205 HA 0.08 0.30 1.19 -0.75 4.39 5.20 2whuA1 THR 205 HB 0.05 0.03 0.19 -0.04 4.32 4.55 2whuA1 THR 205 HG23 0.05 0.01 0.03 -0.04 1.22 1.26 2whuA1 SER 206 H -0.07 -0.02 0.06 -0.55 8.46 7.89 2whuA1 SER 206 HA -0.07 0.46 0.57 -0.75 4.49 4.70 2whuA1 SER 206 HB2 -0.09 -0.13 0.02 -0.04 3.95 3.71 2whuA1 SER 206 HB3 -0.06 0.09 0.14 -0.04 3.93 4.06 2whuA1 VAL 207 H -0.17 0.53 0.33 -0.55 8.24 8.38 2whuA1 VAL 207 HA -0.27 0.15 1.03 -0.75 4.13 4.28 2whuA1 VAL 207 HB -1.03 -0.02 -0.18 -0.04 2.12 0.86 2whuA1 VAL 207 HG13 -1.48 -0.00 -0.17 -0.04 0.97 -0.72 2whuA1 VAL 207 HG23 -0.82 -0.01 -0.24 -0.04 0.95 -0.17 2whuA1 GLU 208 H -0.16 0.69 0.49 -0.55 8.60 9.07 2whuA1 GLU 208 HA -0.06 0.26 1.10 -0.75 4.29 4.83 2whuA1 GLU 208 HB2 -0.06 -0.13 0.00 -0.04 2.09 1.87 2whuA1 GLU 208 HB3 -0.04 0.12 0.21 -0.04 1.99 2.23 2whuA1 GLU 208 HG2 -0.07 0.03 -0.11 -0.04 2.34 2.15 2whuA1 GLU 208 HG3 -0.09 -0.07 -0.25 -0.04 2.34 1.89 2whuA1 GLN 209 H 0.01 0.54 0.48 -0.55 8.47 8.95 2whuA1 GLN 209 HA 0.05 0.12 1.20 -0.75 4.36 4.99 2whuA1 GLN 209 HB2 0.12 0.04 -0.28 -0.04 2.15 1.99 2whuA1 GLN 209 HB3 0.15 0.04 -0.11 -0.04 2.02 2.06 2whuA1 GLN 209 HG2 0.17 -0.02 -0.35 -0.04 2.40 2.16 2whuA1 GLN 209 HG3 0.16 -0.02 -0.30 -0.04 2.39 2.19 2whuA1 GLN 209 HE21 0.25 0.36 -0.12 -0.04 6.97 7.42 2whuA1 GLN 209 HE22 0.20 0.00 -0.26 -0.04 7.69 7.59 2whuA1 CYS 210 H 0.06 0.47 0.43 -0.55 8.50 8.91 2whuA1 CYS 210 HA 0.02 0.24 1.13 -0.75 4.58 5.21 2whuA1 CYS 210 HB2 0.01 0.07 0.11 -0.04 2.97 3.12 2whuA1 CYS 210 HB3 0.02 -0.11 -0.08 -0.04 2.97 2.76 2whuA1 GLU 211 H 0.01 0.76 0.41 -0.55 8.60 9.24 2whuA1 GLU 211 HA 0.02 0.19 1.15 -0.75 4.29 4.89 2whuA1 GLU 211 HB2 0.01 -0.08 -0.15 -0.04 2.09 1.84 2whuA1 GLU 211 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 2whuA1 GLU 211 HG2 -0.02 0.03 -0.42 -0.04 2.34 1.89 2whuA1 GLU 211 HG3 -0.03 0.17 0.01 -0.04 2.34 2.45 2whuA1 ILE 212 H 0.00 0.39 0.35 -0.55 8.25 8.44 2whuA1 ILE 212 HA 0.01 0.58 0.96 -0.75 4.18 4.98 2whuA1 ILE 212 HB 0.01 -0.07 0.04 -0.04 1.89 1.82 2whuA1 ILE 212 HG12 0.02 0.23 0.12 -0.04 1.49 1.82 2whuA1 ILE 212 HG13 0.02 -0.08 0.01 -0.04 1.21 1.11 2whuA1 ILE 212 HG23 0.00 -0.03 -0.01 -0.04 0.93 0.85 2whuA1 ILE 212 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2whuA1 ALA 213 H -0.00 0.33 0.30 -0.55 8.40 8.48 2whuA1 ALA 213 HA -0.05 0.30 1.05 -0.75 4.34 4.89 2whuA1 ALA 213 HB3 -0.06 0.04 -0.13 -0.04 1.41 1.23 2whuA1 ILE 214 H -0.07 0.65 0.38 -0.55 8.25 8.66 2whuA1 ILE 214 HA -0.08 0.20 1.07 -0.75 4.18 4.61 2whuA1 ILE 214 HB -0.04 -0.07 0.11 -0.04 1.89 1.84 2whuA1 ILE 214 HG12 -0.01 0.16 -0.17 -0.04 1.49 1.42 2whuA1 ILE 214 HG13 -0.02 -0.12 -0.28 -0.04 1.21 0.74 2whuA1 ILE 214 HG23 -0.04 0.06 0.05 -0.04 0.93 0.96 2whuA1 ILE 214 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2whuA1 ALA 215 H -0.21 0.66 0.38 -0.55 8.40 8.68 2whuA1 ALA 215 HA -0.21 0.29 0.94 -0.75 4.34 4.62 2whuA1 ALA 215 HB3 -0.81 -0.02 0.11 -0.04 1.41 0.65 2whuA1 ARG 216 H -0.07 0.53 0.47 -0.55 8.46 8.84 2whuA1 ARG 216 HA -0.10 0.01 0.28 -0.75 4.34 3.77 2whuA1 ARG 216 HB2 0.03 -0.05 0.19 -0.04 1.90 2.02 2whuA1 ARG 216 HB3 -0.02 0.10 0.33 -0.04 1.80 2.17 2whuA1 ARG 216 HG2 -0.03 0.05 -0.30 -0.04 1.67 1.35 2whuA1 ARG 216 HG3 -0.03 -0.02 -0.19 -0.04 1.67 1.40 2whuA1 ARG 216 HD2 0.02 0.15 -0.12 -0.04 3.22 3.23 2whuA1 ARG 216 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 2whuA1 HIS 217 H 0.11 0.10 0.19 -0.55 8.41 8.27 2whuA1 HIS 217 HA 0.08 0.11 0.60 -0.75 4.63 4.67 2whuA1 HIS 217 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 2whuA1 HIS 217 HB3 0.04 0.10 0.09 -0.04 3.20 3.38 2whuA1 HIS 217 HD2 0.02 -0.04 0.08 -0.04 6.97 6.99 2whuA1 HIS 217 HE1 0.02 0.08 0.02 -0.04 7.75 7.83 2whuA1 SER 218 H 0.15 0.24 0.09 -0.55 8.46 8.40 2whuA1 SER 218 HA 0.06 0.12 0.56 -0.75 4.49 4.47 2whuA1 SER 218 HB2 0.08 0.08 -0.07 -0.04 3.95 3.99 2whuA1 SER 218 HB3 0.04 -0.14 0.05 -0.04 3.93 3.83 2whuA1 LEU 219 H 0.03 0.07 0.02 -0.55 8.37 7.94 2whuA1 LEU 219 HA 0.02 0.26 0.60 -0.75 4.35 4.47 2whuA1 LEU 219 HB2 0.02 0.07 -0.09 -0.04 1.64 1.60 2whuA1 LEU 219 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2whuA1 LEU 219 HG 0.00 0.01 0.03 -0.04 1.64 1.64 2whuA1 LEU 219 HD13 0.01 0.01 -0.02 -0.04 0.93 0.89 2whuA1 LEU 219 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86