============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 8 0.840 35.882 28.492 32.378 -99.200 -91.000 PHE 21 1.000 25.194 16.727 19.514 -99.200 -91.000 PHE 22 1.000 28.402 22.346 19.925 -99.200 -91.000 TYR 27 0.840 30.266 23.515 15.184 -99.200 -91.000 TRP 52 1.040 37.448 36.108 39.113 -99.200 -91.000 TRP6 52 1.020 35.580 37.122 40.146 -99.200 -91.000 PHE 76 1.000 28.532 26.046 23.282 -99.200 -91.000 TRP 82 1.040 24.925 22.196 46.423 -99.200 -91.000 TRP6 82 1.020 24.906 20.940 48.433 -99.200 -91.000 PHE 92 1.000 26.847 32.025 55.597 -99.200 -91.000 TRP 105 1.040 36.456 33.539 41.587 -99.200 -91.000 TRP6 105 1.020 38.643 32.923 42.256 -99.200 -91.000 HIS 117 0.900 39.667 35.293 22.097 -99.200 -91.000 TYR 142 0.840 24.028 25.736 43.968 -99.200 -91.000 HIS 150 0.900 19.839 32.508 38.252 -99.200 -91.000 HIS 151 0.900 22.593 42.148 38.242 -99.200 -91.000 TRP 185 1.040 26.296 9.188 45.341 -99.200 -91.000 TRP6 185 1.020 26.971 8.007 47.278 -99.200 -91.000 HIS 191 0.900 17.199 6.650 35.653 -99.200 -91.000 TRP 194 1.040 16.435 11.313 37.045 -99.200 -91.000 TRP6 194 1.020 18.403 10.145 37.631 -99.200 -91.000 PHE 199 1.000 15.575 19.049 25.824 -99.200 -91.000 HIS 203 0.900 16.802 21.936 22.876 -99.200 -91.000 TRP 207 1.040 18.867 27.328 21.490 -99.200 -91.000 TRP6 207 1.020 19.198 26.716 23.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ooeA1 SER 2 HA -0.04 -0.06 0.21 -0.75 4.49 3.84 1ooeA1 SER 2 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.93 1ooeA1 SER 2 HB3 -0.03 -0.04 0.08 -0.04 3.93 3.89 1ooeA1 SER 3 H -0.18 0.73 0.27 -0.55 8.46 8.72 1ooeA1 SER 3 HA -0.21 -0.01 0.47 -0.75 4.49 3.98 1ooeA1 SER 3 HB2 -0.76 0.02 -0.31 -0.04 3.95 2.87 1ooeA1 SER 3 HB3 -0.61 -0.07 0.06 -0.04 3.93 3.27 1ooeA1 GLY 4 H -0.18 0.19 -0.24 -0.55 8.43 7.65 1ooeA1 GLY 4 HA2 -0.01 0.05 0.25 -0.51 4.01 3.80 1ooeA1 GLY 4 HA3 0.01 0.16 0.71 -0.51 4.01 4.38 1ooeA1 LYS 5 H 0.15 0.20 0.28 -0.55 8.42 8.49 1ooeA1 LYS 5 HA 0.15 0.32 1.10 -0.75 4.32 5.14 1ooeA1 LYS 5 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1ooeA1 LYS 5 HB3 0.02 -0.01 0.02 -0.04 1.79 1.77 1ooeA1 LYS 5 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 1ooeA1 LYS 5 HG3 0.03 -0.07 -0.27 -0.04 1.46 1.11 1ooeA1 LYS 5 HD2 0.01 0.14 -0.05 -0.04 1.69 1.75 1ooeA1 LYS 5 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1ooeA1 LYS 5 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.98 1ooeA1 LYS 5 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1ooeA1 VAL 6 H 0.03 0.58 0.38 -0.55 8.24 8.69 1ooeA1 VAL 6 HA -0.19 0.18 0.93 -0.75 4.13 4.29 1ooeA1 VAL 6 HB -0.65 0.01 -0.04 -0.04 2.12 1.40 1ooeA1 VAL 6 HG13 -0.16 -0.01 -0.26 -0.04 0.97 0.49 1ooeA1 VAL 6 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 1ooeA1 ILE 7 H -0.36 0.61 0.36 -0.55 8.25 8.32 1ooeA1 ILE 7 HA -0.09 0.23 1.06 -0.75 4.18 4.62 1ooeA1 ILE 7 HB -0.13 -0.01 0.23 -0.04 1.89 1.94 1ooeA1 ILE 7 HG12 -0.08 0.00 -0.07 -0.04 1.49 1.30 1ooeA1 ILE 7 HG13 -0.10 -0.01 -0.21 -0.04 1.21 0.85 1ooeA1 ILE 7 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1ooeA1 ILE 7 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1ooeA1 VAL 8 H -0.03 0.77 0.33 -0.55 8.24 8.77 1ooeA1 VAL 8 HA 0.10 0.30 1.02 -0.75 4.13 4.79 1ooeA1 VAL 8 HB 0.05 -0.06 0.16 -0.04 2.12 2.23 1ooeA1 VAL 8 HG13 0.11 -0.00 -0.25 -0.04 0.97 0.79 1ooeA1 VAL 8 HG23 0.08 0.02 -0.23 -0.04 0.95 0.78 1ooeA1 TYR 9 H 0.21 0.79 0.25 -0.55 8.29 8.99 1ooeA1 TYR 9 HA 0.03 0.11 0.84 -0.75 4.56 4.79 1ooeA1 TYR 9 HB2 0.03 0.08 0.05 -0.04 3.06 3.17 1ooeA1 TYR 9 HB3 0.06 -0.12 0.31 -0.04 2.98 3.19 1ooeA1 TYR 9 HD2 0.05 0.01 -0.12 -0.04 7.15 7.05 1ooeA1 TYR 9 HE2 0.08 -0.02 -0.10 -0.04 6.85 6.76 1ooeA1 GLY 10 H 0.13 0.51 0.42 -0.55 8.43 8.95 1ooeA1 GLY 10 HA2 0.14 -0.03 0.41 -0.51 4.01 4.03 1ooeA1 GLY 10 HA3 0.15 0.16 0.80 -0.51 4.01 4.61 1ooeA1 GLY 11 H 0.07 0.20 0.09 -0.55 8.43 8.24 1ooeA1 GLY 11 HA2 0.07 0.09 0.09 -0.51 4.01 3.74 1ooeA1 GLY 11 HA3 0.05 0.11 0.24 -0.51 4.01 3.90 1ooeA1 LYS 12 H 0.06 -0.03 -0.50 -0.55 8.42 7.39 1ooeA1 LYS 12 HA 0.04 0.22 0.69 -0.75 4.32 4.52 1ooeA1 LYS 12 HB2 0.04 -0.09 -0.02 -0.04 1.87 1.77 1ooeA1 LYS 12 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 1ooeA1 LYS 12 HG2 0.03 -0.09 -0.16 -0.04 1.46 1.20 1ooeA1 LYS 12 HG3 0.03 -0.06 -0.12 -0.04 1.46 1.27 1ooeA1 LYS 12 HD2 0.03 0.03 -0.21 -0.04 1.69 1.51 1ooeA1 LYS 12 HD3 0.02 0.05 -0.69 -0.04 1.68 1.02 1ooeA1 LYS 12 HE2 0.02 -0.05 -0.14 -0.04 2.99 2.79 1ooeA1 LYS 12 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.93 1ooeA1 GLY 13 H 0.06 0.25 -0.13 -0.55 8.43 8.07 1ooeA1 GLY 13 HA2 0.04 0.13 0.50 -0.51 4.01 4.16 1ooeA1 GLY 13 HA3 0.05 0.06 0.35 -0.51 4.01 3.96 1ooeA1 ALA 14 H 0.03 0.15 0.17 -0.55 8.40 8.20 1ooeA1 ALA 14 HA 0.03 0.16 0.41 -0.75 4.34 4.19 1ooeA1 ALA 14 HB3 0.02 0.01 0.15 -0.04 1.41 1.55 1ooeA1 LEU 15 H 0.02 0.11 -0.02 -0.55 8.37 7.94 1ooeA1 LEU 15 HA 0.02 0.09 0.44 -0.75 4.35 4.15 1ooeA1 LEU 15 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 1ooeA1 LEU 15 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 1ooeA1 LEU 15 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 1ooeA1 LEU 15 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1ooeA1 LEU 15 HD23 0.02 0.03 -0.05 -0.04 0.89 0.84 1ooeA1 GLY 16 H 0.05 0.04 -0.29 -0.55 8.43 7.68 1ooeA1 GLY 16 HA2 0.07 0.06 0.21 -0.51 4.01 3.84 1ooeA1 GLY 16 HA3 0.07 0.29 0.14 -0.51 4.01 4.00 1ooeA1 SER 17 H 0.05 0.62 -0.34 -0.55 8.46 8.24 1ooeA1 SER 17 HA 0.07 0.08 0.46 -0.75 4.49 4.34 1ooeA1 SER 17 HB2 0.05 0.10 -0.01 -0.04 3.95 4.04 1ooeA1 SER 17 HB3 0.05 0.00 0.04 -0.04 3.93 3.97 1ooeA1 ALA 18 H 0.05 0.35 -0.32 -0.55 8.40 7.94 1ooeA1 ALA 18 HA 0.08 0.04 0.40 -0.75 4.34 4.10 1ooeA1 ALA 18 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 1ooeA1 ILE 19 H 0.07 0.54 -0.18 -0.55 8.25 8.13 1ooeA1 ILE 19 HA 0.19 0.00 0.38 -0.75 4.18 4.00 1ooeA1 ILE 19 HB 0.09 0.08 0.07 -0.04 1.89 2.08 1ooeA1 ILE 19 HG12 -0.01 -0.04 -0.09 -0.04 1.49 1.30 1ooeA1 ILE 19 HG13 0.02 0.09 0.00 -0.04 1.21 1.28 1ooeA1 ILE 19 HG23 0.04 0.00 -0.20 -0.04 0.93 0.73 1ooeA1 ILE 19 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 1ooeA1 LEU 20 H 0.12 0.58 -0.15 -0.55 8.37 8.37 1ooeA1 LEU 20 HA 0.14 0.02 0.29 -0.75 4.35 4.05 1ooeA1 LEU 20 HB2 0.08 0.00 0.09 -0.04 1.64 1.77 1ooeA1 LEU 20 HB3 0.09 0.08 0.13 -0.04 1.64 1.90 1ooeA1 LEU 20 HG 0.07 -0.02 -0.08 -0.04 1.64 1.58 1ooeA1 LEU 20 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 1ooeA1 LEU 20 HD23 0.07 0.01 -0.40 -0.04 0.89 0.53 1ooeA1 GLU 21 H 0.13 0.60 -0.17 -0.55 8.60 8.61 1ooeA1 GLU 21 HA 0.10 0.04 0.37 -0.75 4.29 4.05 1ooeA1 GLU 21 HB2 0.12 0.07 0.13 -0.04 2.09 2.37 1ooeA1 GLU 21 HB3 0.10 -0.04 -0.02 -0.04 1.99 1.99 1ooeA1 GLU 21 HG2 0.08 0.17 0.07 -0.04 2.34 2.63 1ooeA1 GLU 21 HG3 0.07 -0.07 -0.02 -0.04 2.34 2.28 1ooeA1 PHE 22 H 0.30 0.50 -0.26 -0.55 8.34 8.32 1ooeA1 PHE 22 HA 0.02 0.00 0.38 -0.75 4.62 4.27 1ooeA1 PHE 22 HB2 0.03 0.03 0.10 -0.04 3.15 3.27 1ooeA1 PHE 22 HB3 0.09 0.08 0.10 -0.04 3.06 3.29 1ooeA1 PHE 22 HD2 -0.17 0.02 -0.12 -0.04 7.28 6.96 1ooeA1 PHE 22 HE2 -0.19 0.02 -0.10 -0.04 7.38 7.07 1ooeA1 PHE 22 HZ -0.14 0.01 -0.07 -0.04 7.32 7.08 1ooeA1 PHE 23 H 0.47 0.57 -0.12 -0.55 8.34 8.71 1ooeA1 PHE 23 HA -0.09 0.07 0.38 -0.75 4.62 4.22 1ooeA1 PHE 23 HB2 0.08 0.07 0.01 -0.04 3.15 3.26 1ooeA1 PHE 23 HB3 0.00 -0.01 -0.19 -0.04 3.06 2.83 1ooeA1 PHE 23 HD2 -0.43 0.11 -0.08 -0.04 7.28 6.83 1ooeA1 PHE 23 HE2 -0.21 0.01 -0.12 -0.04 7.38 7.02 1ooeA1 PHE 23 HZ -0.11 0.03 -0.54 -0.04 7.32 6.66 1ooeA1 LYS 24 H 0.18 0.44 -0.27 -0.55 8.42 8.21 1ooeA1 LYS 24 HA 0.13 0.25 0.43 -0.75 4.32 4.38 1ooeA1 LYS 24 HB2 0.11 0.03 0.10 -0.04 1.87 2.07 1ooeA1 LYS 24 HB3 0.08 0.06 0.14 -0.04 1.79 2.03 1ooeA1 LYS 24 HG2 0.05 -0.03 -0.10 -0.04 1.46 1.33 1ooeA1 LYS 24 HG3 0.07 0.03 0.08 -0.04 1.46 1.59 1ooeA1 LYS 24 HD2 0.06 0.03 0.00 -0.04 1.69 1.74 1ooeA1 LYS 24 HD3 0.05 -0.08 -0.01 -0.04 1.68 1.60 1ooeA1 LYS 24 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 1ooeA1 LYS 24 HE3 0.04 0.00 0.04 -0.04 2.99 3.02 1ooeA1 LYS 25 H -0.00 0.51 -0.16 -0.55 8.42 8.22 1ooeA1 LYS 25 HA -0.02 -0.00 0.41 -0.75 4.32 3.96 1ooeA1 LYS 25 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.90 1ooeA1 LYS 25 HB3 -0.17 0.13 0.12 -0.04 1.79 1.84 1ooeA1 LYS 25 HG2 -0.11 0.02 -0.10 -0.04 1.46 1.23 1ooeA1 LYS 25 HG3 -0.04 -0.05 0.08 -0.04 1.46 1.42 1ooeA1 LYS 25 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 1ooeA1 LYS 25 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 1ooeA1 LYS 25 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 1ooeA1 LYS 25 HE3 0.05 -0.07 -0.03 -0.04 2.99 2.91 1ooeA1 ASN 26 H -0.13 0.26 -0.62 -0.55 8.53 7.49 1ooeA1 ASN 26 HA -0.12 0.11 0.76 -0.75 4.76 4.75 1ooeA1 ASN 26 HB2 -0.31 0.05 0.12 -0.04 2.88 2.70 1ooeA1 ASN 26 HB3 -0.09 -0.03 0.18 -0.04 2.79 2.81 1ooeA1 ASN 26 HD21 -1.23 -0.13 -0.07 -0.04 7.03 5.57 1ooeA1 ASN 26 HD22 -1.23 0.48 0.01 -0.04 7.74 6.96 1ooeA1 GLY 27 H 0.00 0.38 -0.47 -0.55 8.43 7.80 1ooeA1 GLY 27 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 1ooeA1 GLY 27 HA3 -0.08 0.01 0.47 -0.51 4.01 3.91 1ooeA1 TYR 28 H 0.29 0.48 -0.13 -0.55 8.29 8.38 1ooeA1 TYR 28 HA 0.06 0.16 0.80 -0.75 4.56 4.83 1ooeA1 TYR 28 HB2 0.25 -0.04 -0.27 -0.04 3.06 2.95 1ooeA1 TYR 28 HB3 0.17 0.01 -0.25 -0.04 2.98 2.86 1ooeA1 TYR 28 HD2 0.08 0.00 -0.40 -0.04 7.15 6.79 1ooeA1 TYR 28 HE2 0.05 -0.00 -0.10 -0.04 6.85 6.75 1ooeA1 THR 29 H 0.14 0.73 0.41 -0.55 8.28 9.02 1ooeA1 THR 29 HA 0.07 0.08 0.70 -0.75 4.39 4.49 1ooeA1 THR 29 HB 0.06 -0.03 0.21 -0.04 4.32 4.51 1ooeA1 THR 29 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1ooeA1 VAL 30 H 0.06 0.13 0.21 -0.55 8.24 8.09 1ooeA1 VAL 30 HA 0.03 0.34 1.22 -0.75 4.13 4.97 1ooeA1 VAL 30 HB 0.07 0.00 0.09 -0.04 2.12 2.24 1ooeA1 VAL 30 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.74 1ooeA1 VAL 30 HG23 0.15 0.05 -0.32 -0.04 0.95 0.79 1ooeA1 LEU 31 H -0.02 0.73 0.41 -0.55 8.37 8.94 1ooeA1 LEU 31 HA -0.01 0.19 1.01 -0.75 4.35 4.78 1ooeA1 LEU 31 HB2 -0.06 -0.02 0.15 -0.04 1.64 1.67 1ooeA1 LEU 31 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.47 1ooeA1 LEU 31 HG -0.03 -0.00 -0.14 -0.04 1.64 1.43 1ooeA1 LEU 31 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 1ooeA1 LEU 31 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 1ooeA1 ASN 32 H -0.01 0.71 0.42 -0.55 8.53 9.11 1ooeA1 ASN 32 HA -0.01 0.24 1.09 -0.75 4.76 5.33 1ooeA1 ASN 32 HB2 0.02 0.03 0.09 -0.04 2.88 2.97 1ooeA1 ASN 32 HB3 0.00 0.05 0.25 -0.04 2.79 3.05 1ooeA1 ASN 32 HD21 0.01 0.09 -0.13 -0.04 7.03 6.95 1ooeA1 ASN 32 HD22 -0.00 -0.07 -0.02 -0.04 7.74 7.61 1ooeA1 ILE 33 H -0.05 0.52 0.41 -0.55 8.25 8.59 1ooeA1 ILE 33 HA -0.13 0.34 1.04 -0.75 4.18 4.66 1ooeA1 ILE 33 HB -0.45 -0.12 0.20 -0.04 1.89 1.47 1ooeA1 ILE 33 HG12 -0.16 0.06 -0.11 -0.04 1.49 1.24 1ooeA1 ILE 33 HG13 -0.13 -0.03 -0.40 -0.04 1.21 0.61 1ooeA1 ILE 33 HG23 -0.64 0.00 -0.13 -0.04 0.93 0.12 1ooeA1 ILE 33 HD13 -0.17 0.01 -0.13 -0.04 0.88 0.56 1ooeA1 ASP 34 H -0.06 0.69 0.29 -0.55 8.40 8.77 1ooeA1 ASP 34 HA 0.02 0.07 0.54 -0.75 4.63 4.51 1ooeA1 ASP 34 HB2 0.02 -0.10 -0.30 -0.04 2.71 2.29 1ooeA1 ASP 34 HB3 0.02 0.21 0.04 -0.04 2.70 2.93 1ooeA1 LEU 35 H 0.04 0.10 0.19 -0.55 8.37 8.15 1ooeA1 LEU 35 HA 0.02 0.27 0.62 -0.75 4.35 4.51 1ooeA1 LEU 35 HB2 0.03 -0.02 0.10 -0.04 1.64 1.70 1ooeA1 LEU 35 HB3 0.02 0.04 0.16 -0.04 1.64 1.81 1ooeA1 LEU 35 HG 0.05 -0.09 0.08 -0.04 1.64 1.64 1ooeA1 LEU 35 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1ooeA1 LEU 35 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 1ooeA1 SER 36 H 0.02 0.09 -0.22 -0.55 8.46 7.80 1ooeA1 SER 36 HA 0.01 0.18 0.59 -0.75 4.49 4.51 1ooeA1 SER 36 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1ooeA1 SER 36 HB3 0.02 0.06 -0.13 -0.04 3.93 3.84 1ooeA1 ALA 37 H 0.01 0.15 0.06 -0.55 8.40 8.08 1ooeA1 ALA 37 HA 0.01 0.11 0.53 -0.75 4.34 4.24 1ooeA1 ALA 37 HB3 0.01 0.04 -0.06 -0.04 1.41 1.36 1ooeA1 ASN 38 H 0.01 0.24 0.06 -0.55 8.53 8.29 1ooeA1 ASN 38 HA 0.02 0.17 0.74 -0.75 4.76 4.94 1ooeA1 ASN 38 HB2 0.03 0.01 -0.07 -0.04 2.88 2.80 1ooeA1 ASN 38 HB3 0.02 -0.01 0.18 -0.04 2.79 2.95 1ooeA1 ASN 38 HD21 0.05 0.02 0.03 -0.04 7.03 7.08 1ooeA1 ASN 38 HD22 0.04 0.20 -0.05 -0.04 7.74 7.90 1ooeA1 ASP 39 H 0.02 0.22 -0.00 -0.55 8.40 8.09 1ooeA1 ASP 39 HA 0.01 0.13 0.29 -0.75 4.63 4.32 1ooeA1 ASP 39 HB2 0.02 0.07 0.12 -0.04 2.71 2.87 1ooeA1 ASP 39 HB3 0.01 -0.02 0.05 -0.04 2.70 2.71 1ooeA1 GLN 40 H 0.03 -0.10 -0.75 -0.55 8.47 7.10 1ooeA1 GLN 40 HA 0.03 0.21 0.71 -0.75 4.36 4.56 1ooeA1 GLN 40 HB2 0.04 -0.06 -0.05 -0.04 2.15 2.04 1ooeA1 GLN 40 HB3 0.04 0.05 0.02 -0.04 2.02 2.10 1ooeA1 GLN 40 HG2 0.03 -0.12 -0.11 -0.04 2.40 2.16 1ooeA1 GLN 40 HG3 0.04 0.01 -0.04 -0.04 2.39 2.35 1ooeA1 GLN 40 HE21 0.02 0.04 -0.11 -0.04 6.97 6.88 1ooeA1 GLN 40 HE22 0.02 -0.13 -0.23 -0.04 7.69 7.32 1ooeA1 ALA 41 H 0.03 0.33 -0.06 -0.55 8.40 8.15 1ooeA1 ALA 41 HA 0.04 0.09 0.55 -0.75 4.34 4.26 1ooeA1 ALA 41 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1ooeA1 ASP 42 H 0.03 0.35 0.37 -0.55 8.40 8.60 1ooeA1 ASP 42 HA 0.02 0.12 0.55 -0.75 4.63 4.56 1ooeA1 ASP 42 HB2 0.02 -0.00 0.12 -0.04 2.71 2.81 1ooeA1 ASP 42 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1ooeA1 SER 43 H 0.00 0.29 0.15 -0.55 8.46 8.36 1ooeA1 SER 43 HA -0.01 0.17 0.69 -0.75 4.49 4.59 1ooeA1 SER 43 HB2 -0.02 -0.07 -0.02 -0.04 3.95 3.81 1ooeA1 SER 43 HB3 -0.02 0.00 -0.07 -0.04 3.93 3.80 1ooeA1 ASN 44 H -0.01 0.27 0.11 -0.55 8.53 8.34 1ooeA1 ASN 44 HA -0.02 0.19 1.09 -0.75 4.76 5.27 1ooeA1 ASN 44 HB2 -0.00 0.04 0.04 -0.04 2.88 2.92 1ooeA1 ASN 44 HB3 -0.01 -0.03 -0.13 -0.04 2.79 2.58 1ooeA1 ASN 44 HD21 0.01 0.35 -0.16 -0.04 7.03 7.19 1ooeA1 ASN 44 HD22 0.00 0.06 -0.20 -0.04 7.74 7.56 1ooeA1 ILE 45 H -0.05 0.87 0.36 -0.55 8.25 8.88 1ooeA1 ILE 45 HA -0.04 0.14 0.77 -0.75 4.18 4.30 1ooeA1 ILE 45 HB -0.10 -0.11 0.20 -0.04 1.89 1.84 1ooeA1 ILE 45 HG12 -0.06 0.01 -0.21 -0.04 1.49 1.19 1ooeA1 ILE 45 HG13 -0.08 0.01 -0.14 -0.04 1.21 0.95 1ooeA1 ILE 45 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.72 1ooeA1 ILE 45 HD13 -0.05 0.02 -0.34 -0.04 0.88 0.47 1ooeA1 LEU 46 H -0.02 0.20 0.08 -0.55 8.37 8.08 1ooeA1 LEU 46 HA -0.01 0.18 0.67 -0.75 4.35 4.43 1ooeA1 LEU 46 HB2 -0.00 0.00 -0.05 -0.04 1.64 1.54 1ooeA1 LEU 46 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.67 1ooeA1 LEU 46 HG 0.01 -0.03 -0.42 -0.04 1.64 1.16 1ooeA1 LEU 46 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1ooeA1 LEU 46 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1ooeA1 VAL 47 H -0.00 0.54 0.24 -0.55 8.24 8.47 1ooeA1 VAL 47 HA 0.02 0.16 0.79 -0.75 4.13 4.35 1ooeA1 VAL 47 HB 0.03 -0.10 -0.24 -0.04 2.12 1.77 1ooeA1 VAL 47 HG13 0.11 -0.01 -0.28 -0.04 0.97 0.75 1ooeA1 VAL 47 HG23 -0.06 0.04 -0.21 -0.04 0.95 0.68 1ooeA1 ASP 48 H 0.05 0.22 0.08 -0.55 8.40 8.20 1ooeA1 ASP 48 HA 0.04 0.16 0.76 -0.75 4.63 4.84 1ooeA1 ASP 48 HB2 0.04 0.10 0.04 -0.04 2.71 2.85 1ooeA1 ASP 48 HB3 0.06 -0.02 0.19 -0.04 2.70 2.88 1ooeA1 GLY 49 H 0.04 0.26 0.13 -0.55 8.43 8.32 1ooeA1 GLY 49 HA2 0.07 0.09 0.29 -0.51 4.01 3.96 1ooeA1 GLY 49 HA3 0.03 0.03 0.31 -0.51 4.01 3.86 1ooeA1 ASN 50 H 0.05 -0.02 -0.44 -0.55 8.53 7.57 1ooeA1 ASN 50 HA 0.05 0.14 0.55 -0.75 4.76 4.75 1ooeA1 ASN 50 HB2 0.04 -0.02 -0.02 -0.04 2.88 2.84 1ooeA1 ASN 50 HB3 0.04 0.02 0.04 -0.04 2.79 2.84 1ooeA1 ASN 50 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1ooeA1 ASN 50 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1ooeA1 LYS 51 H 0.10 0.31 -0.19 -0.55 8.42 8.08 1ooeA1 LYS 51 HA 0.09 0.04 0.53 -0.75 4.32 4.23 1ooeA1 LYS 51 HB2 0.11 0.13 0.04 -0.04 1.87 2.12 1ooeA1 LYS 51 HB3 0.08 -0.11 -0.00 -0.04 1.79 1.71 1ooeA1 LYS 51 HG2 0.05 0.01 -0.02 -0.04 1.46 1.46 1ooeA1 LYS 51 HG3 0.06 -0.08 0.01 -0.04 1.46 1.41 1ooeA1 LYS 51 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1ooeA1 LYS 51 HD3 0.04 0.00 -0.08 -0.04 1.68 1.60 1ooeA1 LYS 51 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1ooeA1 LYS 51 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 1ooeA1 ASN 52 H 0.10 0.04 0.14 -0.55 8.53 8.26 1ooeA1 ASN 52 HA 0.36 0.25 0.53 -0.75 4.76 5.15 1ooeA1 ASN 52 HB2 0.07 -0.08 0.20 -0.04 2.88 3.02 1ooeA1 ASN 52 HB3 0.12 0.13 0.12 -0.04 2.79 3.13 1ooeA1 ASN 52 HD21 0.02 0.05 0.03 -0.04 7.03 7.08 1ooeA1 ASN 52 HD22 0.05 0.09 0.06 -0.04 7.74 7.90 1ooeA1 TRP 53 H -0.47 0.18 0.15 -0.55 7.97 7.28 1ooeA1 TRP 53 HA -1.14 0.14 0.35 -0.75 4.62 3.21 1ooeA1 TRP 53 HB2 -1.73 0.03 0.16 -0.04 3.23 1.65 1ooeA1 TRP 53 HB3 -0.66 -0.02 0.11 -0.04 3.23 2.62 1ooeA1 TRP 53 HD1 -0.44 -0.07 0.05 -0.04 7.22 6.71 1ooeA1 TRP 53 HE1 -0.12 0.15 0.05 -0.04 10.20 10.24 1ooeA1 TRP 53 HE3 -0.33 -0.03 -0.01 -0.04 7.59 7.18 1ooeA1 TRP 53 HZ2 0.00 0.10 -0.09 -0.04 7.44 7.41 1ooeA1 TRP 53 HZ3 0.03 0.01 -0.04 -0.04 7.13 7.09 1ooeA1 TRP 53 HH2 0.04 0.04 -0.09 -0.04 7.19 7.15 1ooeA1 THR 54 H -0.12 0.11 -0.03 -0.55 8.28 7.69 1ooeA1 THR 54 HA -0.18 0.14 0.43 -0.75 4.39 4.03 1ooeA1 THR 54 HB -0.10 0.08 0.02 -0.04 4.32 4.27 1ooeA1 THR 54 HG23 -0.22 0.02 0.02 -0.04 1.22 1.00 1ooeA1 GLU 55 H -0.02 0.02 -0.37 -0.55 8.60 7.68 1ooeA1 GLU 55 HA 0.00 0.10 0.42 -0.75 4.29 4.06 1ooeA1 GLU 55 HB2 0.05 0.02 0.06 -0.04 2.09 2.18 1ooeA1 GLU 55 HB3 0.04 0.05 0.01 -0.04 1.99 2.04 1ooeA1 GLU 55 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1ooeA1 GLU 55 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 1ooeA1 GLN 56 H 0.05 0.58 -0.23 -0.55 8.47 8.32 1ooeA1 GLN 56 HA 0.09 -0.01 0.42 -0.75 4.36 4.10 1ooeA1 GLN 56 HB2 0.16 0.13 0.08 -0.04 2.15 2.48 1ooeA1 GLN 56 HB3 0.21 -0.04 -0.11 -0.04 2.02 2.04 1ooeA1 GLN 56 HG2 0.15 -0.14 -0.04 -0.04 2.40 2.33 1ooeA1 GLN 56 HG3 0.20 0.08 -0.13 -0.04 2.39 2.50 1ooeA1 GLN 56 HE21 0.32 -0.06 -0.08 -0.04 6.97 7.10 1ooeA1 GLN 56 HE22 0.32 0.27 -0.08 -0.04 7.69 8.16 1ooeA1 GLU 57 H 0.06 0.51 -0.13 -0.55 8.60 8.49 1ooeA1 GLU 57 HA 0.09 0.02 0.36 -0.75 4.29 4.00 1ooeA1 GLU 57 HB2 -0.03 0.00 0.08 -0.04 2.09 2.11 1ooeA1 GLU 57 HB3 -0.06 0.05 0.17 -0.04 1.99 2.11 1ooeA1 GLU 57 HG2 -0.01 0.00 -0.37 -0.04 2.34 1.92 1ooeA1 GLU 57 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.28 1ooeA1 GLN 58 H -0.00 0.54 -0.13 -0.55 8.47 8.33 1ooeA1 GLN 58 HA -0.00 0.04 0.34 -0.75 4.36 3.98 1ooeA1 GLN 58 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1ooeA1 GLN 58 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 1ooeA1 GLN 58 HG2 0.00 -0.01 -0.17 -0.04 2.40 2.18 1ooeA1 GLN 58 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 1ooeA1 GLN 58 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1ooeA1 GLN 58 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 1ooeA1 SER 59 H 0.02 0.51 -0.15 -0.55 8.46 8.29 1ooeA1 SER 59 HA 0.01 0.02 0.42 -0.75 4.49 4.19 1ooeA1 SER 59 HB2 0.02 0.00 0.14 -0.04 3.95 4.08 1ooeA1 SER 59 HB3 0.03 0.03 0.17 -0.04 3.93 4.12 1ooeA1 ILE 60 H 0.04 0.66 -0.06 -0.55 8.25 8.33 1ooeA1 ILE 60 HA -0.01 -0.01 0.38 -0.75 4.18 3.78 1ooeA1 ILE 60 HB 0.06 0.12 0.11 -0.04 1.89 2.14 1ooeA1 ILE 60 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.22 1ooeA1 ILE 60 HG13 0.03 0.04 0.05 -0.04 1.21 1.29 1ooeA1 ILE 60 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1ooeA1 ILE 60 HD13 0.09 -0.04 -0.15 -0.04 0.88 0.75 1ooeA1 LEU 61 H 0.03 0.70 -0.10 -0.55 8.37 8.46 1ooeA1 LEU 61 HA 0.07 0.02 0.40 -0.75 4.35 4.08 1ooeA1 LEU 61 HB2 0.03 0.14 0.13 -0.04 1.64 1.89 1ooeA1 LEU 61 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 1ooeA1 LEU 61 HG 0.07 0.02 -0.04 -0.04 1.64 1.65 1ooeA1 LEU 61 HD13 0.06 0.02 -0.04 -0.04 0.93 0.93 1ooeA1 LEU 61 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.74 1ooeA1 GLU 62 H 0.02 0.61 -0.10 -0.55 8.60 8.58 1ooeA1 GLU 62 HA 0.02 0.03 0.42 -0.75 4.29 4.01 1ooeA1 GLU 62 HB2 0.01 0.05 0.18 -0.04 2.09 2.29 1ooeA1 GLU 62 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1ooeA1 GLU 62 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1ooeA1 GLU 62 HG3 0.01 0.39 0.16 -0.04 2.34 2.86 1ooeA1 GLN 63 H -0.00 0.57 -0.09 -0.55 8.47 8.40 1ooeA1 GLN 63 HA -0.01 0.02 0.43 -0.75 4.36 4.05 1ooeA1 GLN 63 HB2 -0.02 0.08 0.15 -0.04 2.15 2.32 1ooeA1 GLN 63 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.94 1ooeA1 GLN 63 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 1ooeA1 GLN 63 HG3 -0.00 0.18 0.14 -0.04 2.39 2.67 1ooeA1 GLN 63 HE21 -0.00 0.36 0.08 -0.04 6.97 7.36 1ooeA1 GLN 63 HE22 0.00 0.03 -0.13 -0.04 7.69 7.55 1ooeA1 THR 64 H -0.02 0.56 -0.17 -0.55 8.28 8.11 1ooeA1 THR 64 HA -0.09 -0.00 0.42 -0.75 4.39 3.96 1ooeA1 THR 64 HB -0.04 0.09 0.10 -0.04 4.32 4.44 1ooeA1 THR 64 HG23 -0.30 -0.01 -0.12 -0.04 1.22 0.75 1ooeA1 ALA 65 H 0.00 0.56 -0.14 -0.55 8.40 8.28 1ooeA1 ALA 65 HA -0.01 0.08 0.44 -0.75 4.34 4.10 1ooeA1 ALA 65 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1ooeA1 SER 66 H -0.01 0.45 -0.19 -0.55 8.46 8.16 1ooeA1 SER 66 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1ooeA1 SER 66 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1ooeA1 SER 66 HB3 -0.01 0.09 0.13 -0.04 3.93 4.09 1ooeA1 SER 67 H -0.04 0.31 -0.36 -0.55 8.46 7.83 1ooeA1 SER 67 HA -0.02 0.05 0.52 -0.75 4.49 4.28 1ooeA1 SER 67 HB2 -0.04 -0.05 0.05 -0.04 3.95 3.88 1ooeA1 SER 67 HB3 -0.07 0.08 0.11 -0.04 3.93 4.02 1ooeA1 LEU 68 H -0.09 0.51 -0.05 -0.55 8.37 8.20 1ooeA1 LEU 68 HA -0.04 0.03 0.50 -0.75 4.35 4.08 1ooeA1 LEU 68 HB2 -0.16 0.04 0.09 -0.04 1.64 1.57 1ooeA1 LEU 68 HB3 -0.06 0.22 -0.05 -0.04 1.64 1.71 1ooeA1 LEU 68 HG -0.19 -0.00 -0.03 -0.04 1.64 1.38 1ooeA1 LEU 68 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.28 1ooeA1 LEU 68 HD23 -0.07 -0.02 -0.21 -0.04 0.89 0.55 1ooeA1 GLN 69 H -0.01 0.51 -0.08 -0.55 8.47 8.35 1ooeA1 GLN 69 HA 0.01 0.02 0.33 -0.75 4.36 3.98 1ooeA1 GLN 69 HB2 0.00 0.15 -0.04 -0.04 2.15 2.22 1ooeA1 GLN 69 HB3 0.01 -0.11 0.19 -0.04 2.02 2.07 1ooeA1 GLN 69 HG2 -0.01 0.19 -0.26 -0.04 2.40 2.29 1ooeA1 GLN 69 HG3 -0.00 -0.07 -0.04 -0.04 2.39 2.24 1ooeA1 GLN 69 HE21 0.00 -0.16 0.06 -0.04 6.97 6.84 1ooeA1 GLN 69 HE22 -0.00 0.58 0.16 -0.04 7.69 8.39 1ooeA1 GLY 70 H 0.01 0.08 0.22 -0.55 8.43 8.19 1ooeA1 GLY 70 HA2 0.02 0.12 0.54 -0.51 4.01 4.18 1ooeA1 GLY 70 HA3 0.01 -0.09 0.38 -0.51 4.01 3.80 1ooeA1 SER 71 H 0.01 0.56 -0.36 -0.55 8.46 8.13 1ooeA1 SER 71 HA 0.02 0.09 0.87 -0.75 4.49 4.72 1ooeA1 SER 71 HB2 -0.00 0.07 0.09 -0.04 3.95 4.08 1ooeA1 SER 71 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 1ooeA1 GLN 72 H 0.03 0.08 0.19 -0.55 8.47 8.23 1ooeA1 GLN 72 HA 0.08 0.23 0.83 -0.75 4.36 4.75 1ooeA1 GLN 72 HB2 0.04 -0.11 0.05 -0.04 2.15 2.08 1ooeA1 GLN 72 HB3 0.05 0.10 0.09 -0.04 2.02 2.21 1ooeA1 GLN 72 HG2 0.06 0.12 -0.10 -0.04 2.40 2.43 1ooeA1 GLN 72 HG3 0.04 -0.05 -0.23 -0.04 2.39 2.11 1ooeA1 GLN 72 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.81 1ooeA1 GLN 72 HE22 0.01 0.12 -0.18 -0.04 7.69 7.60 1ooeA1 VAL 73 H 0.05 0.64 0.28 -0.55 8.24 8.66 1ooeA1 VAL 73 HA 0.03 0.17 1.03 -0.75 4.13 4.60 1ooeA1 VAL 73 HB -0.06 -0.00 0.00 -0.04 2.12 2.02 1ooeA1 VAL 73 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.60 1ooeA1 VAL 73 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 1ooeA1 ASP 74 H 0.06 0.69 0.44 -0.55 8.40 9.03 1ooeA1 ASP 74 HA 0.08 0.13 0.71 -0.75 4.63 4.78 1ooeA1 ASP 74 HB2 0.22 0.00 0.12 -0.04 2.71 3.02 1ooeA1 ASP 74 HB3 0.19 0.09 0.14 -0.04 2.70 3.08 1ooeA1 GLY 75 H -0.12 0.17 0.16 -0.55 8.43 8.09 1ooeA1 GLY 75 HA2 -0.10 0.33 0.69 -0.51 4.01 4.43 1ooeA1 GLY 75 HA3 -0.32 0.01 0.36 -0.51 4.01 3.55 1ooeA1 VAL 76 H -0.22 0.69 0.38 -0.55 8.24 8.54 1ooeA1 VAL 76 HA -0.32 0.07 0.92 -0.75 4.13 4.05 1ooeA1 VAL 76 HB -0.03 0.01 0.21 -0.04 2.12 2.27 1ooeA1 VAL 76 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 1ooeA1 VAL 76 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.68 1ooeA1 PHE 77 H -0.24 0.77 0.31 -0.55 8.34 8.63 1ooeA1 PHE 77 HA 0.03 0.21 1.08 -0.75 4.62 5.18 1ooeA1 PHE 77 HB2 -0.04 -0.09 0.15 -0.04 3.15 3.13 1ooeA1 PHE 77 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.97 1ooeA1 PHE 77 HD2 -0.15 -0.00 -0.19 -0.04 7.28 6.89 1ooeA1 PHE 77 HE2 -0.83 0.06 -0.17 -0.04 7.38 6.40 1ooeA1 PHE 77 HZ -0.15 0.11 -0.17 -0.04 7.32 7.06 1ooeA1 CYS 78 H 0.15 0.81 0.29 -0.55 8.50 9.21 1ooeA1 CYS 78 HA 0.13 0.09 1.11 -0.75 4.58 5.15 1ooeA1 CYS 78 HB2 0.02 0.01 0.05 -0.04 2.97 3.00 1ooeA1 CYS 78 HB3 0.02 0.05 0.33 -0.04 2.97 3.32 1ooeA1 VAL 79 H 0.11 0.59 0.29 -0.55 8.24 8.68 1ooeA1 VAL 79 HA 0.05 0.23 0.88 -0.75 4.13 4.54 1ooeA1 VAL 79 HB 0.05 -0.09 0.14 -0.04 2.12 2.18 1ooeA1 VAL 79 HG13 0.07 0.00 -0.32 -0.04 0.97 0.68 1ooeA1 VAL 79 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 1ooeA1 ALA 80 H 0.01 0.08 0.09 -0.55 8.40 8.03 1ooeA1 ALA 80 HA 0.07 -0.02 0.64 -0.75 4.34 4.27 1ooeA1 ALA 80 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 1ooeA1 GLY 81 H 0.04 -0.05 0.17 -0.55 8.43 8.05 1ooeA1 GLY 81 HA2 -0.00 -0.10 0.38 -0.51 4.01 3.78 1ooeA1 GLY 81 HA3 0.02 0.33 0.82 -0.51 4.01 4.67 1ooeA1 GLY 82 H 0.02 0.08 0.08 -0.55 8.43 8.07 1ooeA1 GLY 82 HA2 0.08 0.22 0.87 -0.51 4.01 4.67 1ooeA1 GLY 82 HA3 0.05 -0.03 0.37 -0.51 4.01 3.89 1ooeA1 TRP 83 H 0.16 0.20 0.19 -0.55 7.97 7.97 1ooeA1 TRP 83 HA -0.09 0.20 0.91 -0.75 4.62 4.88 1ooeA1 TRP 83 HB2 -0.26 0.08 -0.16 -0.04 3.23 2.85 1ooeA1 TRP 83 HB3 -0.18 -0.02 0.01 -0.04 3.23 3.00 1ooeA1 TRP 83 HD1 -1.93 0.08 0.00 -0.04 7.22 5.33 1ooeA1 TRP 83 HE1 -0.53 -0.00 -0.05 -0.04 10.20 9.58 1ooeA1 TRP 83 HE3 -0.16 0.03 -0.27 -0.04 7.59 7.15 1ooeA1 TRP 83 HZ2 -0.12 0.01 -0.05 -0.04 7.44 7.23 1ooeA1 TRP 83 HZ3 -0.13 0.03 -0.03 -0.04 7.13 6.96 1ooeA1 TRP 83 HH2 -0.10 0.02 0.00 -0.04 7.19 7.08 1ooeA1 ALA 84 H -1.23 0.33 0.13 -0.55 8.40 7.09 1ooeA1 ALA 84 HA -0.69 0.06 0.57 -0.75 4.34 3.53 1ooeA1 ALA 84 HB3 -0.32 0.04 0.02 -0.04 1.41 1.10 1ooeA1 GLY 85 H -1.11 0.12 0.10 -0.55 8.43 7.00 1ooeA1 GLY 85 HA2 -0.67 0.12 0.92 -0.51 4.01 3.87 1ooeA1 GLY 85 HA3 -0.59 0.05 0.45 -0.51 4.01 3.41 1ooeA1 GLY 86 H -0.03 0.55 0.34 -0.55 8.43 8.74 1ooeA1 GLY 86 HA2 -0.01 -0.05 0.43 -0.51 4.01 3.87 1ooeA1 GLY 86 HA3 -0.02 0.18 0.87 -0.51 4.01 4.53 1ooeA1 SER 87 H -0.02 0.06 0.19 -0.55 8.46 8.15 1ooeA1 SER 87 HA -0.07 0.27 0.69 -0.75 4.49 4.62 1ooeA1 SER 87 HB2 -0.09 0.03 0.28 -0.04 3.95 4.14 1ooeA1 SER 87 HB3 -0.03 0.06 0.22 -0.04 3.93 4.14 1ooeA1 ALA 88 H -0.30 0.22 0.21 -0.55 8.40 7.99 1ooeA1 ALA 88 HA -1.52 0.09 0.44 -0.75 4.34 2.59 1ooeA1 ALA 88 HB3 -0.49 0.03 0.12 -0.04 1.41 1.02 1ooeA1 SER 89 H -0.15 -0.00 -0.25 -0.55 8.46 7.51 1ooeA1 SER 89 HA -0.07 0.22 0.62 -0.75 4.49 4.51 1ooeA1 SER 89 HB2 -0.04 0.05 0.10 -0.04 3.95 4.02 1ooeA1 SER 89 HB3 -0.07 0.02 0.05 -0.04 3.93 3.89 1ooeA1 SER 90 H -0.05 0.27 -0.44 -0.55 8.46 7.69 1ooeA1 SER 90 HA -0.00 0.07 0.47 -0.75 4.49 4.27 1ooeA1 SER 90 HB2 -0.00 -0.11 0.14 -0.04 3.95 3.94 1ooeA1 SER 90 HB3 0.05 0.27 0.04 -0.04 3.93 4.25 1ooeA1 LYS 91 H 0.00 0.14 0.19 -0.55 8.42 8.20 1ooeA1 LYS 91 HA 0.02 0.17 0.43 -0.75 4.32 4.18 1ooeA1 LYS 91 HB2 -0.00 0.06 0.17 -0.04 1.87 2.06 1ooeA1 LYS 91 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 1ooeA1 LYS 91 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1ooeA1 LYS 91 HG3 0.00 0.04 0.10 -0.04 1.46 1.56 1ooeA1 LYS 91 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1ooeA1 LYS 91 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 1ooeA1 LYS 91 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.93 1ooeA1 LYS 91 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1ooeA1 ASP 92 H 0.00 0.06 -0.22 -0.55 8.40 7.70 1ooeA1 ASP 92 HA -0.02 0.20 0.84 -0.75 4.63 4.89 1ooeA1 ASP 92 HB2 -0.05 0.05 0.07 -0.04 2.71 2.74 1ooeA1 ASP 92 HB3 -0.07 -0.07 0.16 -0.04 2.70 2.68 1ooeA1 PHE 93 H 0.14 0.55 -0.51 -0.55 8.34 7.96 1ooeA1 PHE 93 HA -0.08 0.07 0.31 -0.75 4.62 4.17 1ooeA1 PHE 93 HB2 -0.04 0.20 0.08 -0.04 3.15 3.34 1ooeA1 PHE 93 HB3 -0.04 0.08 0.10 -0.04 3.06 3.17 1ooeA1 PHE 93 HD2 -0.04 0.05 -0.06 -0.04 7.28 7.18 1ooeA1 PHE 93 HE2 -0.03 -0.03 -0.07 -0.04 7.38 7.21 1ooeA1 PHE 93 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 1ooeA1 VAL 94 H -0.10 0.21 -0.09 -0.55 8.24 7.71 1ooeA1 VAL 94 HA -0.60 0.10 0.47 -0.75 4.13 3.35 1ooeA1 VAL 94 HB -0.12 0.02 0.09 -0.04 2.12 2.07 1ooeA1 VAL 94 HG13 -0.15 0.01 -0.12 -0.04 0.97 0.67 1ooeA1 VAL 94 HG23 -0.20 0.03 0.02 -0.04 0.95 0.76 1ooeA1 LYS 95 H -0.11 0.11 -0.16 -0.55 8.42 7.70 1ooeA1 LYS 95 HA -0.12 0.08 0.38 -0.75 4.32 3.91 1ooeA1 LYS 95 HB2 -0.07 0.04 0.11 -0.04 1.87 1.92 1ooeA1 LYS 95 HB3 -0.08 -0.01 0.12 -0.04 1.79 1.77 1ooeA1 LYS 95 HG2 -0.10 0.00 -0.25 -0.04 1.46 1.07 1ooeA1 LYS 95 HG3 -0.08 0.01 0.03 -0.04 1.46 1.38 1ooeA1 LYS 95 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1ooeA1 LYS 95 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 1ooeA1 LYS 95 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 1ooeA1 LYS 95 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 1ooeA1 ASN 96 H -0.14 0.65 -0.21 -0.55 8.53 8.28 1ooeA1 ASN 96 HA -0.18 0.02 0.51 -0.75 4.76 4.36 1ooeA1 ASN 96 HB2 -0.16 0.20 0.10 -0.04 2.88 2.98 1ooeA1 ASN 96 HB3 -0.26 -0.06 -0.07 -0.04 2.79 2.36 1ooeA1 ASN 96 HD21 -0.14 -0.12 0.01 -0.04 7.03 6.74 1ooeA1 ASN 96 HD22 -0.18 0.53 0.06 -0.04 7.74 8.10 1ooeA1 ALA 97 H -0.25 0.43 -0.21 -0.55 8.40 7.82 1ooeA1 ALA 97 HA -0.18 -0.09 0.43 -0.75 4.34 3.75 1ooeA1 ALA 97 HB3 -0.35 0.05 0.15 -0.04 1.41 1.22 1ooeA1 ASP 98 H -0.20 0.64 -0.21 -0.55 8.40 8.07 1ooeA1 ASP 98 HA -0.17 0.00 0.43 -0.75 4.63 4.13 1ooeA1 ASP 98 HB2 -0.14 0.02 0.10 -0.04 2.71 2.65 1ooeA1 ASP 98 HB3 -0.16 0.21 0.19 -0.04 2.70 2.90 1ooeA1 LEU 99 H -0.20 0.43 -0.11 -0.55 8.37 7.95 1ooeA1 LEU 99 HA -0.28 0.03 0.40 -0.75 4.35 3.75 1ooeA1 LEU 99 HB2 -0.19 0.11 0.15 -0.04 1.64 1.67 1ooeA1 LEU 99 HB3 -0.17 -0.06 -0.01 -0.04 1.64 1.35 1ooeA1 LEU 99 HG -0.16 0.19 0.10 -0.04 1.64 1.73 1ooeA1 LEU 99 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 1ooeA1 LEU 99 HD23 -0.16 -0.01 0.01 -0.04 0.89 0.69 1ooeA1 MET 100 H -0.20 0.54 -0.31 -0.55 8.47 7.95 1ooeA1 MET 100 HA -0.14 0.01 0.49 -0.75 4.52 4.13 1ooeA1 MET 100 HB2 -0.14 0.12 0.03 -0.04 2.15 2.12 1ooeA1 MET 100 HB3 -0.09 -0.02 -0.02 -0.04 2.03 1.86 1ooeA1 MET 100 HG2 -0.19 0.22 0.01 -0.04 2.63 2.63 1ooeA1 MET 100 HG3 -0.09 -0.10 -0.09 -0.04 2.56 2.23 1ooeA1 MET 100 HE3 -0.13 0.00 -0.38 -0.04 2.10 1.55 1ooeA1 ILE 101 H -0.24 0.52 -0.10 -0.55 8.25 7.88 1ooeA1 ILE 101 HA -0.18 0.01 0.56 -0.75 4.18 3.81 1ooeA1 ILE 101 HB -0.24 0.12 0.21 -0.04 1.89 1.93 1ooeA1 ILE 101 HG12 -0.14 0.19 0.12 -0.04 1.49 1.62 1ooeA1 ILE 101 HG13 -0.07 -0.02 0.03 -0.04 1.21 1.10 1ooeA1 ILE 101 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.69 1ooeA1 ILE 101 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.79 1ooeA1 LYS 102 H -0.59 0.57 -0.07 -0.55 8.42 7.77 1ooeA1 LYS 102 HA -2.39 -0.04 0.39 -0.75 4.32 1.53 1ooeA1 LYS 102 HB2 -0.66 0.11 0.15 -0.04 1.87 1.43 1ooeA1 LYS 102 HB3 -1.04 -0.01 0.02 -0.04 1.79 0.72 1ooeA1 LYS 102 HG2 -2.71 -0.06 0.04 -0.04 1.46 -1.31 1ooeA1 LYS 102 HG3 -0.97 0.04 0.09 -0.04 1.46 0.57 1ooeA1 LYS 102 HD2 -0.43 -0.00 -0.13 -0.04 1.69 1.09 1ooeA1 LYS 102 HD3 -0.57 0.03 -0.01 -0.04 1.68 1.09 1ooeA1 LYS 102 HE2 -0.23 -0.01 -0.01 -0.04 2.99 2.70 1ooeA1 LYS 102 HE3 -0.20 -0.03 -0.01 -0.04 2.99 2.71 1ooeA1 GLN 103 H -0.34 0.37 -0.31 -0.55 8.47 7.64 1ooeA1 GLN 103 HA -0.17 0.08 0.64 -0.75 4.36 4.16 1ooeA1 GLN 103 HB2 -0.13 0.11 0.17 -0.04 2.15 2.27 1ooeA1 GLN 103 HB3 -0.06 -0.17 0.08 -0.04 2.02 1.82 1ooeA1 GLN 103 HG2 -0.10 -0.06 0.03 -0.04 2.40 2.23 1ooeA1 GLN 103 HG3 -0.20 0.12 0.02 -0.04 2.39 2.29 1ooeA1 GLN 103 HE21 -0.09 -0.02 -0.10 -0.04 6.97 6.73 1ooeA1 GLN 103 HE22 -0.14 0.04 -0.03 -0.04 7.69 7.52 1ooeA1 SER 104 H -0.16 0.50 0.05 -0.55 8.46 8.30 1ooeA1 SER 104 HA -0.07 0.25 0.91 -0.75 4.49 4.83 1ooeA1 SER 104 HB2 -0.11 0.06 0.14 -0.04 3.95 3.99 1ooeA1 SER 104 HB3 -0.08 0.03 -0.03 -0.04 3.93 3.81 1ooeA1 VAL 105 H -0.14 0.32 0.22 -0.55 8.24 8.08 1ooeA1 VAL 105 HA 0.03 0.12 0.58 -0.75 4.13 4.10 1ooeA1 VAL 105 HB -0.10 0.09 0.22 -0.04 2.12 2.30 1ooeA1 VAL 105 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.01 1ooeA1 VAL 105 HG23 -0.03 -0.01 0.12 -0.04 0.95 0.99 1ooeA1 TRP 106 H -0.14 0.48 -0.01 -0.55 7.97 7.76 1ooeA1 TRP 106 HA -0.81 0.02 0.36 -0.75 4.62 3.44 1ooeA1 TRP 106 HB2 -0.40 0.34 0.14 -0.04 3.23 3.27 1ooeA1 TRP 106 HB3 -0.45 -0.03 -0.04 -0.04 3.23 2.67 1ooeA1 TRP 106 HD1 -1.61 -0.02 -0.13 -0.04 7.22 5.41 1ooeA1 TRP 106 HE1 -0.58 -0.00 -0.07 -0.04 10.20 9.51 1ooeA1 TRP 106 HE3 -0.16 0.05 -0.06 -0.04 7.59 7.38 1ooeA1 TRP 106 HZ2 -0.04 0.01 0.03 -0.04 7.44 7.39 1ooeA1 TRP 106 HZ3 -0.01 0.33 -0.10 -0.04 7.13 7.31 1ooeA1 TRP 106 HH2 0.00 0.01 0.04 -0.04 7.19 7.21 1ooeA1 SER 107 H -0.00 0.23 -0.41 -0.55 8.46 7.73 1ooeA1 SER 107 HA -0.10 0.02 0.35 -0.75 4.49 4.01 1ooeA1 SER 107 HB2 -0.79 -0.08 -0.02 -0.04 3.95 3.01 1ooeA1 SER 107 HB3 -0.15 -0.01 0.03 -0.04 3.93 3.76 1ooeA1 SER 108 H -0.05 0.45 -0.21 -0.55 8.46 8.10 1ooeA1 SER 108 HA -0.05 0.00 0.41 -0.75 4.49 4.09 1ooeA1 SER 108 HB2 0.05 0.06 0.18 -0.04 3.95 4.19 1ooeA1 SER 108 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 1ooeA1 ALA 109 H 0.19 0.53 -0.26 -0.55 8.40 8.32 1ooeA1 ALA 109 HA 0.14 0.07 0.45 -0.75 4.34 4.23 1ooeA1 ALA 109 HB3 0.42 0.02 0.07 -0.04 1.41 1.87 1ooeA1 ILE 110 H 0.25 0.52 -0.10 -0.55 8.25 8.38 1ooeA1 ILE 110 HA 0.16 0.03 0.47 -0.75 4.18 4.08 1ooeA1 ILE 110 HB 0.37 0.06 0.09 -0.04 1.89 2.37 1ooeA1 ILE 110 HG12 0.22 -0.06 -0.00 -0.04 1.49 1.62 1ooeA1 ILE 110 HG13 0.48 0.18 0.07 -0.04 1.21 1.90 1ooeA1 ILE 110 HG23 0.25 -0.01 -0.12 -0.04 0.93 1.01 1ooeA1 ILE 110 HD13 0.34 -0.02 -0.17 -0.04 0.88 0.99 1ooeA1 ALA 111 H 0.08 0.64 -0.19 -0.55 8.40 8.38 1ooeA1 ALA 111 HA 0.22 -0.02 0.36 -0.75 4.34 4.15 1ooeA1 ALA 111 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1ooeA1 ALA 112 H 0.08 0.45 -0.27 -0.55 8.40 8.11 1ooeA1 ALA 112 HA 0.04 0.03 0.37 -0.75 4.34 4.03 1ooeA1 ALA 112 HB3 0.04 0.05 0.07 -0.04 1.41 1.53 1ooeA1 LYS 113 H 0.06 0.49 -0.15 -0.55 8.42 8.27 1ooeA1 LYS 113 HA 0.00 0.05 0.36 -0.75 4.32 3.98 1ooeA1 LYS 113 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1ooeA1 LYS 113 HB3 0.06 0.07 0.12 -0.04 1.79 2.00 1ooeA1 LYS 113 HG2 -0.01 -0.08 -0.04 -0.04 1.46 1.28 1ooeA1 LYS 113 HG3 0.00 0.02 -0.17 -0.04 1.46 1.26 1ooeA1 LYS 113 HD2 -0.03 0.04 0.05 -0.04 1.69 1.71 1ooeA1 LYS 113 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.56 1ooeA1 LYS 113 HE2 -0.05 -0.06 -0.04 -0.04 2.99 2.80 1ooeA1 LYS 113 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.89 1ooeA1 LEU 114 H 0.09 0.53 -0.28 -0.55 8.37 8.17 1ooeA1 LEU 114 HA 0.13 0.01 0.39 -0.75 4.35 4.13 1ooeA1 LEU 114 HB2 0.12 0.17 0.14 -0.04 1.64 2.02 1ooeA1 LEU 114 HB3 0.14 -0.05 -0.04 -0.04 1.64 1.64 1ooeA1 LEU 114 HG 0.13 0.11 -0.01 -0.04 1.64 1.83 1ooeA1 LEU 114 HD13 0.11 -0.05 -0.12 -0.04 0.93 0.83 1ooeA1 LEU 114 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.87 1ooeA1 ALA 115 H 0.05 0.46 -0.25 -0.55 8.40 8.12 1ooeA1 ALA 115 HA 0.04 -0.05 0.39 -0.75 4.34 3.96 1ooeA1 ALA 115 HB3 0.03 0.04 0.06 -0.04 1.41 1.49 1ooeA1 THR 116 H 0.00 0.47 -0.13 -0.55 8.28 8.07 1ooeA1 THR 116 HA -0.02 0.08 0.37 -0.75 4.39 4.08 1ooeA1 THR 116 HB -0.03 0.06 0.04 -0.04 4.32 4.34 1ooeA1 THR 116 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.94 1ooeA1 THR 117 H -0.07 0.17 -0.61 -0.55 8.28 7.22 1ooeA1 THR 117 HA -0.17 0.11 0.67 -0.75 4.39 4.25 1ooeA1 THR 117 HB -0.43 0.05 0.13 -0.04 4.32 4.03 1ooeA1 THR 117 HG23 -0.60 -0.03 -0.09 -0.04 1.22 0.47 1ooeA1 HIS 118 H -0.04 0.64 0.18 -0.55 8.41 8.64 1ooeA1 HIS 118 HA -0.00 0.27 1.00 -0.75 4.63 5.15 1ooeA1 HIS 118 HB2 -0.01 -0.02 -0.02 -0.04 3.26 3.18 1ooeA1 HIS 118 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.15 1ooeA1 HIS 118 HD2 -0.00 -0.05 0.02 -0.04 6.97 6.89 1ooeA1 HIS 118 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 1ooeA1 LEU 119 H 0.03 0.49 0.11 -0.55 8.37 8.45 1ooeA1 LEU 119 HA 0.03 0.03 0.59 -0.75 4.35 4.25 1ooeA1 LEU 119 HB2 0.02 -0.20 0.09 -0.04 1.64 1.52 1ooeA1 LEU 119 HB3 0.02 0.14 0.08 -0.04 1.64 1.84 1ooeA1 LEU 119 HG 0.03 0.23 -0.17 -0.04 1.64 1.69 1ooeA1 LEU 119 HD13 0.00 -0.01 -0.23 -0.04 0.93 0.65 1ooeA1 LEU 119 HD23 0.02 -0.03 -0.32 -0.04 0.89 0.51 1ooeA1 LYS 120 H 0.03 0.51 0.30 -0.55 8.42 8.72 1ooeA1 LYS 120 HA 0.03 0.06 0.42 -0.75 4.32 4.08 1ooeA1 LYS 120 HB2 0.03 0.02 0.07 -0.04 1.87 1.96 1ooeA1 LYS 120 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1ooeA1 LYS 120 HG2 0.05 0.09 0.14 -0.04 1.46 1.70 1ooeA1 LYS 120 HG3 0.05 -0.09 -0.26 -0.04 1.46 1.12 1ooeA1 LYS 120 HD2 0.05 0.10 -0.07 -0.04 1.69 1.73 1ooeA1 LYS 120 HD3 0.06 -0.09 -0.04 -0.04 1.68 1.57 1ooeA1 LYS 120 HE2 0.10 -0.11 0.12 -0.04 2.99 3.05 1ooeA1 LYS 120 HE3 0.08 0.08 -0.16 -0.04 2.99 2.95 1ooeA1 PRO 121 HA 0.02 0.04 0.42 -0.51 4.44 4.41 1ooeA1 PRO 121 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 1ooeA1 PRO 121 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1ooeA1 PRO 121 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1ooeA1 PRO 121 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1ooeA1 PRO 121 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 1ooeA1 PRO 121 HD3 0.02 0.17 0.21 -0.04 3.65 4.00 1ooeA1 GLY 122 H 0.02 0.26 -0.04 -0.55 8.43 8.13 1ooeA1 GLY 122 HA2 0.03 0.27 0.02 -0.51 4.01 3.82 1ooeA1 GLY 122 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 1ooeA1 GLY 123 H 0.04 0.39 -0.31 -0.55 8.43 8.00 1ooeA1 GLY 123 HA2 0.08 0.16 0.52 -0.51 4.01 4.27 1ooeA1 GLY 123 HA3 0.05 -0.01 0.30 -0.51 4.01 3.84 1ooeA1 LEU 124 H 0.09 0.46 0.33 -0.55 8.37 8.70 1ooeA1 LEU 124 HA 0.08 0.26 1.13 -0.75 4.35 5.07 1ooeA1 LEU 124 HB2 0.18 0.16 -0.10 -0.04 1.64 1.84 1ooeA1 LEU 124 HB3 0.27 -0.02 0.13 -0.04 1.64 1.98 1ooeA1 LEU 124 HG 0.31 -0.13 -0.50 -0.04 1.64 1.28 1ooeA1 LEU 124 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 1ooeA1 LEU 124 HD23 0.46 -0.02 -0.19 -0.04 0.89 1.10 1ooeA1 LEU 125 H 0.06 0.72 0.39 -0.55 8.37 9.01 1ooeA1 LEU 125 HA 0.07 0.15 1.05 -0.75 4.35 4.86 1ooeA1 LEU 125 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1ooeA1 LEU 125 HB3 0.03 0.04 0.18 -0.04 1.64 1.85 1ooeA1 LEU 125 HG 0.05 -0.06 -0.36 -0.04 1.64 1.24 1ooeA1 LEU 125 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 1ooeA1 LEU 125 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ooeA1 GLN 126 H 0.21 0.67 0.42 -0.55 8.47 9.23 1ooeA1 GLN 126 HA 0.11 0.35 1.19 -0.75 4.36 5.26 1ooeA1 GLN 126 HB2 0.26 0.03 -0.02 -0.04 2.15 2.38 1ooeA1 GLN 126 HB3 0.39 -0.08 0.17 -0.04 2.02 2.45 1ooeA1 GLN 126 HG2 0.12 0.18 0.09 -0.04 2.40 2.76 1ooeA1 GLN 126 HG3 0.17 -0.05 -0.05 -0.04 2.39 2.42 1ooeA1 GLN 126 HE21 0.08 -0.02 -0.34 -0.04 6.97 6.65 1ooeA1 GLN 126 HE22 0.09 0.29 -0.31 -0.04 7.69 7.71 1ooeA1 LEU 127 H 0.06 0.61 0.45 -0.55 8.37 8.94 1ooeA1 LEU 127 HA 0.06 0.17 1.03 -0.75 4.35 4.85 1ooeA1 LEU 127 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.58 1ooeA1 LEU 127 HB3 0.04 -0.02 0.09 -0.04 1.64 1.71 1ooeA1 LEU 127 HG 0.04 -0.00 -0.29 -0.04 1.64 1.35 1ooeA1 LEU 127 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1ooeA1 LEU 127 HD23 0.04 0.02 -0.03 -0.04 0.89 0.87 1ooeA1 THR 128 H 0.04 0.20 0.23 -0.55 8.28 8.20 1ooeA1 THR 128 HA 0.06 0.12 1.15 -0.75 4.39 4.96 1ooeA1 THR 128 HB 0.04 -0.00 0.22 -0.04 4.32 4.54 1ooeA1 THR 128 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1ooeA1 GLY 129 H 0.07 0.52 0.11 -0.55 8.43 8.58 1ooeA1 GLY 129 HA2 0.14 0.15 0.71 -0.51 4.01 4.50 1ooeA1 GLY 129 HA3 0.27 -0.03 0.26 -0.51 4.01 4.00 1ooeA1 ALA 130 H 0.61 0.23 -0.01 -0.55 8.40 8.68 1ooeA1 ALA 130 HA 0.12 0.12 0.55 -0.75 4.34 4.38 1ooeA1 ALA 130 HB3 -0.02 0.03 -0.04 -0.04 1.41 1.34 1ooeA1 ALA 131 H 0.09 0.26 0.03 -0.55 8.40 8.23 1ooeA1 ALA 131 HA 0.08 0.10 0.34 -0.75 4.34 4.11 1ooeA1 ALA 131 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 1ooeA1 ALA 132 H 0.11 0.07 -0.25 -0.55 8.40 7.78 1ooeA1 ALA 132 HA 0.07 0.11 0.35 -0.75 4.34 4.12 1ooeA1 ALA 132 HB3 0.15 0.00 0.00 -0.04 1.41 1.53 1ooeA1 ALA 133 H 0.07 0.28 -0.42 -0.55 8.40 7.78 1ooeA1 ALA 133 HA 0.01 0.12 0.46 -0.75 4.34 4.18 1ooeA1 ALA 133 HB3 -0.21 0.01 0.04 -0.04 1.41 1.21 1ooeA1 MET 134 H 0.09 0.38 -0.51 -0.55 8.47 7.89 1ooeA1 MET 134 HA 0.11 0.06 0.50 -0.75 4.52 4.43 1ooeA1 MET 134 HB2 0.06 0.09 0.05 -0.04 2.15 2.31 1ooeA1 MET 134 HB3 0.05 -0.06 0.13 -0.04 2.03 2.12 1ooeA1 MET 134 HG2 0.12 0.05 0.06 -0.04 2.63 2.82 1ooeA1 MET 134 HG3 0.04 -0.06 0.04 -0.04 2.56 2.55 1ooeA1 MET 134 HE3 0.01 -0.00 0.05 -0.04 2.10 2.12 1ooeA1 GLY 135 H 0.05 0.34 -0.43 -0.55 8.43 7.84 1ooeA1 GLY 135 HA2 0.03 0.11 0.59 -0.51 4.01 4.24 1ooeA1 GLY 135 HA3 0.03 -0.01 0.28 -0.51 4.01 3.80 1ooeA1 PRO 136 HA 0.02 0.02 0.44 -0.51 4.44 4.41 1ooeA1 PRO 136 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 1ooeA1 PRO 136 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1ooeA1 PRO 136 HG2 0.01 0.03 0.08 -0.04 2.03 2.12 1ooeA1 PRO 136 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1ooeA1 PRO 136 HD2 0.02 0.09 0.19 -0.04 3.68 3.95 1ooeA1 PRO 136 HD3 0.02 0.16 0.21 -0.04 3.65 4.00 1ooeA1 THR 137 H 0.03 0.10 0.04 -0.55 8.28 7.90 1ooeA1 THR 137 HA 0.06 0.24 0.80 -0.75 4.39 4.74 1ooeA1 THR 137 HB 0.13 -0.14 0.04 -0.04 4.32 4.32 1ooeA1 THR 137 HG23 0.09 0.07 -0.25 -0.04 1.22 1.10 1ooeA1 PRO 138 HA -0.01 0.05 0.42 -0.51 4.44 4.39 1ooeA1 PRO 138 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 1ooeA1 PRO 138 HB3 -0.01 0.06 0.10 -0.04 2.02 2.14 1ooeA1 PRO 138 HG2 0.02 -0.00 0.00 -0.04 2.03 2.01 1ooeA1 PRO 138 HG3 0.01 0.12 0.01 -0.04 2.03 2.12 1ooeA1 PRO 138 HD2 0.03 0.29 -0.15 -0.04 3.68 3.81 1ooeA1 PRO 138 HD3 0.02 0.11 -0.11 -0.04 3.65 3.62 1ooeA1 SER 139 H 0.05 0.17 -0.38 -0.55 8.46 7.75 1ooeA1 SER 139 HA 0.02 0.10 0.65 -0.75 4.49 4.50 1ooeA1 SER 139 HB2 0.07 -0.01 0.10 -0.04 3.95 4.07 1ooeA1 SER 139 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 1ooeA1 MET 140 H 0.08 0.49 -0.39 -0.55 8.47 8.11 1ooeA1 MET 140 HA 0.01 0.02 0.59 -0.75 4.52 4.39 1ooeA1 MET 140 HB2 0.14 -0.02 0.19 -0.04 2.15 2.42 1ooeA1 MET 140 HB3 0.29 0.03 -0.02 -0.04 2.03 2.29 1ooeA1 MET 140 HG2 0.20 -0.09 -0.14 -0.04 2.63 2.56 1ooeA1 MET 140 HG3 0.26 0.03 0.05 -0.04 2.56 2.86 1ooeA1 MET 140 HE3 0.31 0.02 -0.06 -0.04 2.10 2.33 1ooeA1 ILE 141 H 0.07 0.39 -0.02 -0.55 8.25 8.14 1ooeA1 ILE 141 HA 0.08 0.10 0.40 -0.75 4.18 4.01 1ooeA1 ILE 141 HB 0.26 0.06 0.08 -0.04 1.89 2.25 1ooeA1 ILE 141 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.45 1ooeA1 ILE 141 HG13 -0.00 0.08 0.10 -0.04 1.21 1.35 1ooeA1 ILE 141 HG23 0.18 0.00 -0.11 -0.04 0.93 0.97 1ooeA1 ILE 141 HD13 -0.19 -0.02 0.09 -0.04 0.88 0.72 1ooeA1 GLY 142 H 0.09 0.21 -0.13 -0.55 8.43 8.06 1ooeA1 GLY 142 HA2 -0.03 0.07 0.44 -0.51 4.01 3.97 1ooeA1 GLY 142 HA3 -0.08 0.08 0.27 -0.51 4.01 3.76 1ooeA1 TYR 143 H 0.02 0.14 -0.16 -0.55 8.29 7.74 1ooeA1 TYR 143 HA -0.11 0.04 0.44 -0.75 4.56 4.17 1ooeA1 TYR 143 HB2 -0.31 0.09 0.17 -0.04 3.06 2.97 1ooeA1 TYR 143 HB3 0.01 0.11 0.13 -0.04 2.98 3.19 1ooeA1 TYR 143 HD2 0.08 0.00 -0.00 -0.04 7.15 7.19 1ooeA1 TYR 143 HE2 0.14 0.05 -0.02 -0.04 6.85 6.97 1ooeA1 GLY 144 H 0.11 0.48 -0.15 -0.55 8.43 8.32 1ooeA1 GLY 144 HA2 -0.08 0.00 0.34 -0.51 4.01 3.76 1ooeA1 GLY 144 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 1ooeA1 MET 145 H -0.02 0.56 -0.07 -0.55 8.47 8.40 1ooeA1 MET 145 HA -0.04 0.04 0.41 -0.75 4.52 4.18 1ooeA1 MET 145 HB2 -0.04 0.07 0.20 -0.04 2.15 2.33 1ooeA1 MET 145 HB3 -0.03 -0.03 -0.03 -0.04 2.03 1.89 1ooeA1 MET 145 HG2 0.02 -0.02 0.04 -0.04 2.63 2.62 1ooeA1 MET 145 HG3 0.04 0.21 0.05 -0.04 2.56 2.82 1ooeA1 MET 145 HE3 -0.05 -0.02 -0.04 -0.04 2.10 1.95 1ooeA1 ALA 146 H -0.11 0.62 -0.04 -0.55 8.40 8.32 1ooeA1 ALA 146 HA -0.09 -0.01 0.45 -0.75 4.34 3.94 1ooeA1 ALA 146 HB3 -0.15 0.01 0.01 -0.04 1.41 1.25 1ooeA1 LYS 147 H -0.30 0.63 -0.08 -0.55 8.42 8.12 1ooeA1 LYS 147 HA -0.23 0.05 0.46 -0.75 4.32 3.85 1ooeA1 LYS 147 HB2 -0.43 0.11 0.11 -0.04 1.87 1.62 1ooeA1 LYS 147 HB3 -0.41 -0.10 -0.03 -0.04 1.79 1.21 1ooeA1 LYS 147 HG2 -0.68 0.02 0.05 -0.04 1.46 0.82 1ooeA1 LYS 147 HG3 -0.87 -0.08 -0.07 -0.04 1.46 0.41 1ooeA1 LYS 147 HD2 -0.13 -0.08 -0.25 -0.04 1.69 1.19 1ooeA1 LYS 147 HD3 -0.17 -0.04 -0.02 -0.04 1.68 1.41 1ooeA1 LYS 147 HE2 -0.08 -0.08 -0.01 -0.04 2.99 2.77 1ooeA1 LYS 147 HE3 -0.03 -0.06 -0.06 -0.04 2.99 2.80 1ooeA1 ALA 148 H -0.20 0.52 -0.20 -0.55 8.40 7.98 1ooeA1 ALA 148 HA -0.28 0.04 0.45 -0.75 4.34 3.79 1ooeA1 ALA 148 HB3 -0.06 0.04 0.12 -0.04 1.41 1.47 1ooeA1 ALA 149 H -0.07 0.46 -0.25 -0.55 8.40 7.99 1ooeA1 ALA 149 HA 0.05 0.02 0.45 -0.75 4.34 4.11 1ooeA1 ALA 149 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1ooeA1 VAL 150 H -0.05 0.36 -0.19 -0.55 8.24 7.82 1ooeA1 VAL 150 HA 0.07 0.01 0.39 -0.75 4.13 3.84 1ooeA1 VAL 150 HB -0.01 0.11 0.15 -0.04 2.12 2.34 1ooeA1 VAL 150 HG13 0.07 0.03 -0.15 -0.04 0.97 0.89 1ooeA1 VAL 150 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 1ooeA1 HIS 151 H 0.04 0.50 -0.19 -0.55 8.41 8.21 1ooeA1 HIS 151 HA -0.00 0.01 0.38 -0.75 4.63 4.27 1ooeA1 HIS 151 HB2 0.02 0.15 0.16 -0.04 3.26 3.56 1ooeA1 HIS 151 HB3 0.01 -0.02 0.00 -0.04 3.20 3.15 1ooeA1 HIS 151 HD2 -0.01 -0.04 -0.10 -0.04 6.97 6.78 1ooeA1 HIS 151 HE1 -0.00 0.14 -0.13 -0.04 7.75 7.71 1ooeA1 HIS 152 H 0.19 0.49 -0.20 -0.55 8.41 8.34 1ooeA1 HIS 152 HA 0.05 0.04 0.45 -0.75 4.63 4.41 1ooeA1 HIS 152 HB2 0.03 0.04 0.12 -0.04 3.26 3.42 1ooeA1 HIS 152 HB3 0.03 0.07 0.13 -0.04 3.20 3.40 1ooeA1 HIS 152 HD2 0.02 0.00 0.01 -0.04 6.97 6.96 1ooeA1 HIS 152 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 1ooeA1 LEU 153 H 0.13 0.61 -0.11 -0.55 8.37 8.45 1ooeA1 LEU 153 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 1ooeA1 LEU 153 HB2 0.11 -0.02 0.08 -0.04 1.64 1.77 1ooeA1 LEU 153 HB3 0.08 0.14 0.17 -0.04 1.64 1.98 1ooeA1 LEU 153 HG 0.05 0.03 -0.30 -0.04 1.64 1.37 1ooeA1 LEU 153 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.93 1ooeA1 LEU 153 HD23 0.09 -0.00 -0.15 -0.04 0.89 0.79 1ooeA1 THR 154 H 0.03 0.48 -0.37 -0.55 8.28 7.88 1ooeA1 THR 154 HA -0.01 -0.03 0.32 -0.75 4.39 3.93 1ooeA1 THR 154 HB -0.02 0.26 0.12 -0.04 4.32 4.64 1ooeA1 THR 154 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 1ooeA1 SER 155 H -0.10 0.36 -0.20 -0.55 8.46 7.97 1ooeA1 SER 155 HA -0.08 0.06 0.43 -0.75 4.49 4.14 1ooeA1 SER 155 HB2 -0.12 -0.06 0.07 -0.04 3.95 3.80 1ooeA1 SER 155 HB3 -0.12 0.02 0.13 -0.04 3.93 3.93 1ooeA1 SER 156 H -0.17 0.47 -0.14 -0.55 8.46 8.08 1ooeA1 SER 156 HA -0.07 0.01 0.44 -0.75 4.49 4.12 1ooeA1 SER 156 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1ooeA1 SER 156 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 1ooeA1 LEU 157 H -0.03 0.56 -0.12 -0.55 8.37 8.24 1ooeA1 LEU 157 HA -0.01 0.02 0.40 -0.75 4.35 4.00 1ooeA1 LEU 157 HB2 -0.01 0.08 0.07 -0.04 1.64 1.74 1ooeA1 LEU 157 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.50 1ooeA1 LEU 157 HG 0.01 0.16 0.03 -0.04 1.64 1.80 1ooeA1 LEU 157 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.76 1ooeA1 LEU 157 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 1ooeA1 ALA 158 H -0.04 0.38 -0.28 -0.55 8.40 7.91 1ooeA1 ALA 158 HA -0.03 0.01 0.41 -0.75 4.34 3.98 1ooeA1 ALA 158 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.26 1ooeA1 ALA 159 H -0.03 0.23 -0.50 -0.55 8.40 7.55 1ooeA1 ALA 159 HA -0.02 -0.01 0.46 -0.75 4.34 4.01 1ooeA1 ALA 159 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1ooeA1 LYS 160 H -0.01 0.04 0.14 -0.55 8.42 8.03 1ooeA1 LYS 160 HA -0.01 0.06 0.47 -0.75 4.32 4.08 1ooeA1 LYS 160 HB2 -0.01 0.01 0.14 -0.04 1.87 1.98 1ooeA1 LYS 160 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.83 1ooeA1 LYS 160 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.30 1ooeA1 LYS 160 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 1ooeA1 LYS 160 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1ooeA1 LYS 160 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1ooeA1 LYS 160 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1ooeA1 LYS 160 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1ooeA1 ASP 161 H -0.01 0.12 0.18 -0.55 8.40 8.15 1ooeA1 ASP 161 HA -0.01 -0.01 0.33 -0.75 4.63 4.19 1ooeA1 ASP 161 HB2 -0.01 0.20 -0.03 -0.04 2.71 2.83 1ooeA1 ASP 161 HB3 -0.01 -0.01 0.19 -0.04 2.70 2.82 1ooeA1 SER 162 H -0.01 0.22 -0.08 -0.55 8.46 8.05 1ooeA1 SER 162 HA -0.01 0.10 0.52 -0.75 4.49 4.35 1ooeA1 SER 162 HB2 -0.01 -0.13 0.02 -0.04 3.95 3.79 1ooeA1 SER 162 HB3 -0.01 0.31 0.02 -0.04 3.93 4.20 1ooeA1 GLY 163 H -0.01 0.03 -0.09 -0.55 8.43 7.81 1ooeA1 GLY 163 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 1ooeA1 GLY 163 HA3 -0.02 0.19 0.82 -0.51 4.01 4.49 1ooeA1 LEU 164 H -0.01 0.04 -0.11 -0.55 8.37 7.75 1ooeA1 LEU 164 HA -0.00 0.12 0.40 -0.75 4.35 4.12 1ooeA1 LEU 164 HB2 -0.00 0.03 0.00 -0.04 1.64 1.62 1ooeA1 LEU 164 HB3 0.00 0.08 -0.08 -0.04 1.64 1.60 1ooeA1 LEU 164 HG -0.00 -0.05 -0.09 -0.04 1.64 1.46 1ooeA1 LEU 164 HD13 0.00 0.04 -0.19 -0.04 0.93 0.73 1ooeA1 LEU 164 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 1ooeA1 PRO 165 HA -0.00 0.02 0.46 -0.51 4.44 4.41 1ooeA1 PRO 165 HB2 0.01 -0.06 -0.04 -0.04 2.28 2.15 1ooeA1 PRO 165 HB3 -0.00 0.13 0.05 -0.04 2.02 2.16 1ooeA1 PRO 165 HG2 0.01 -0.10 -0.10 -0.04 2.03 1.80 1ooeA1 PRO 165 HG3 0.01 0.32 -0.21 -0.04 2.03 2.11 1ooeA1 PRO 165 HD2 0.00 -0.03 0.05 -0.04 3.68 3.66 1ooeA1 PRO 165 HD3 -0.00 0.29 0.10 -0.04 3.65 4.00 1ooeA1 ASP 166 H 0.00 0.10 0.17 -0.55 8.40 8.12 1ooeA1 ASP 166 HA 0.00 0.05 0.45 -0.75 4.63 4.38 1ooeA1 ASP 166 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 1ooeA1 ASP 166 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1ooeA1 ASN 167 H 0.00 0.12 0.21 -0.55 8.53 8.32 1ooeA1 ASN 167 HA 0.00 0.02 0.39 -0.75 4.76 4.41 1ooeA1 ASN 167 HB2 0.01 0.20 -0.03 -0.04 2.88 3.02 1ooeA1 ASN 167 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 1ooeA1 ASN 167 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.89 1ooeA1 ASN 167 HD22 0.01 0.07 -0.13 -0.04 7.74 7.65 1ooeA1 SER 168 H 0.01 0.29 -0.46 -0.55 8.46 7.75 1ooeA1 SER 168 HA 0.02 0.24 0.53 -0.75 4.49 4.53 1ooeA1 SER 168 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 1ooeA1 SER 168 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.77 1ooeA1 ALA 169 H 0.02 0.55 0.29 -0.55 8.40 8.72 1ooeA1 ALA 169 HA -0.02 0.12 0.87 -0.75 4.34 4.56 1ooeA1 ALA 169 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.31 1ooeA1 VAL 170 H -0.04 0.14 0.22 -0.55 8.24 8.01 1ooeA1 VAL 170 HA 0.01 0.38 1.05 -0.75 4.13 4.82 1ooeA1 VAL 170 HB -0.00 0.04 -0.07 -0.04 2.12 2.04 1ooeA1 VAL 170 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 1ooeA1 VAL 170 HG23 0.00 -0.01 -0.13 -0.04 0.95 0.76 1ooeA1 LEU 171 H -0.01 0.65 0.40 -0.55 8.37 8.87 1ooeA1 LEU 171 HA -0.13 0.17 0.88 -0.75 4.35 4.52 1ooeA1 LEU 171 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.50 1ooeA1 LEU 171 HB3 -0.32 -0.04 -0.04 -0.04 1.64 1.19 1ooeA1 LEU 171 HG -0.22 -0.03 -0.40 -0.04 1.64 0.95 1ooeA1 LEU 171 HD13 -1.01 0.00 -0.09 -0.04 0.93 -0.21 1ooeA1 LEU 171 HD23 -0.31 0.06 -0.10 -0.04 0.89 0.50 1ooeA1 THR 172 H -0.08 0.63 0.20 -0.55 8.28 8.48 1ooeA1 THR 172 HA 0.02 0.29 1.06 -0.75 4.39 5.01 1ooeA1 THR 172 HB -0.07 0.10 0.10 -0.04 4.32 4.41 1ooeA1 THR 172 HG23 0.01 -0.04 -0.32 -0.04 1.22 0.83 1ooeA1 ILE 173 H 0.05 0.52 0.33 -0.55 8.25 8.60 1ooeA1 ILE 173 HA 0.04 0.18 0.80 -0.75 4.18 4.45 1ooeA1 ILE 173 HB 0.08 -0.04 0.02 -0.04 1.89 1.91 1ooeA1 ILE 173 HG12 0.07 0.20 0.16 -0.04 1.49 1.89 1ooeA1 ILE 173 HG13 0.06 -0.06 -0.03 -0.04 1.21 1.13 1ooeA1 ILE 173 HG23 0.17 0.02 -0.08 -0.04 0.93 1.00 1ooeA1 ILE 173 HD13 0.06 -0.02 -0.07 -0.04 0.88 0.81 1ooeA1 MET 174 H 0.04 0.68 0.17 -0.55 8.47 8.81 1ooeA1 MET 174 HA 0.05 0.17 0.67 -0.75 4.52 4.65 1ooeA1 MET 174 HB2 0.01 0.03 -0.09 -0.04 2.15 2.06 1ooeA1 MET 174 HB3 0.05 -0.17 -0.06 -0.04 2.03 1.80 1ooeA1 MET 174 HG2 0.05 -0.06 -0.39 -0.04 2.63 2.19 1ooeA1 MET 174 HG3 -0.04 0.08 -0.61 -0.04 2.56 1.95 1ooeA1 MET 174 HE3 -0.06 -0.01 -0.29 -0.04 2.10 1.70 1ooeA1 PRO 175 HA 0.00 0.17 0.77 -0.51 4.44 4.87 1ooeA1 PRO 175 HB2 -0.03 -0.02 -0.16 -0.04 2.28 2.03 1ooeA1 PRO 175 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 1ooeA1 PRO 175 HG2 -0.00 0.02 0.01 -0.04 2.03 2.01 1ooeA1 PRO 175 HG3 0.01 0.03 -0.04 -0.04 2.03 1.99 1ooeA1 PRO 175 HD2 0.04 0.19 -0.04 -0.04 3.68 3.83 1ooeA1 PRO 175 HD3 0.04 0.09 -0.14 -0.04 3.65 3.60 1ooeA1 VAL 176 H -0.03 0.57 0.36 -0.55 8.24 8.60 1ooeA1 VAL 176 HA -0.03 0.02 0.57 -0.75 4.13 3.94 1ooeA1 VAL 176 HB -0.03 0.02 0.27 -0.04 2.12 2.33 1ooeA1 VAL 176 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.83 1ooeA1 VAL 176 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 1ooeA1 THR 177 H -0.10 0.18 0.08 -0.55 8.28 7.89 1ooeA1 THR 177 HA -0.27 0.14 0.76 -0.75 4.39 4.27 1ooeA1 THR 177 HB -0.21 0.10 0.14 -0.04 4.32 4.31 1ooeA1 THR 177 HG23 -1.08 -0.02 -0.19 -0.04 1.22 -0.12 1ooeA1 LEU 178 H -0.30 0.18 0.09 -0.55 8.37 7.79 1ooeA1 LEU 178 HA -0.13 0.28 0.88 -0.75 4.35 4.62 1ooeA1 LEU 178 HB2 -0.15 -0.06 -0.00 -0.04 1.64 1.39 1ooeA1 LEU 178 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.44 1ooeA1 LEU 178 HG -0.08 -0.00 -0.19 -0.04 1.64 1.33 1ooeA1 LEU 178 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 1ooeA1 LEU 178 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 1ooeA1 ASP 179 H -0.04 0.55 0.13 -0.55 8.40 8.49 1ooeA1 ASP 179 HA -0.01 0.09 0.57 -0.75 4.63 4.52 1ooeA1 ASP 179 HB2 0.22 0.07 -0.15 -0.04 2.71 2.81 1ooeA1 ASP 179 HB3 0.08 -0.12 0.15 -0.04 2.70 2.77 1ooeA1 THR 180 H -0.11 0.23 0.20 -0.55 8.28 8.05 1ooeA1 THR 180 HA 0.01 0.28 0.88 -0.75 4.39 4.81 1ooeA1 THR 180 HB -0.00 -0.01 0.14 -0.04 4.32 4.40 1ooeA1 THR 180 HG23 -0.07 0.04 -0.29 -0.04 1.22 0.86 1ooeA1 PRO 181 HA 0.06 0.15 0.44 -0.51 4.44 4.58 1ooeA1 PRO 181 HB2 0.04 -0.00 0.08 -0.04 2.28 2.36 1ooeA1 PRO 181 HB3 0.03 0.11 0.08 -0.04 2.02 2.20 1ooeA1 PRO 181 HG2 0.03 0.09 0.09 -0.04 2.03 2.20 1ooeA1 PRO 181 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1ooeA1 PRO 181 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 1ooeA1 PRO 181 HD3 0.03 0.19 0.22 -0.04 3.65 4.06 1ooeA1 MET 182 H 0.05 0.10 -0.13 -0.55 8.47 7.94 1ooeA1 MET 182 HA 0.13 0.15 0.47 -0.75 4.52 4.51 1ooeA1 MET 182 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 1ooeA1 MET 182 HB3 0.21 0.06 -0.02 -0.04 2.03 2.24 1ooeA1 MET 182 HG2 0.10 -0.03 0.04 -0.04 2.63 2.69 1ooeA1 MET 182 HG3 0.11 0.03 0.03 -0.04 2.56 2.69 1ooeA1 MET 182 HE3 0.08 -0.01 -0.08 -0.04 2.10 2.05 1ooeA1 ASN 183 H 0.02 0.06 -0.22 -0.55 8.53 7.84 1ooeA1 ASN 183 HA 0.09 0.08 0.46 -0.75 4.76 4.64 1ooeA1 ASN 183 HB2 -0.30 -0.10 0.18 -0.04 2.88 2.62 1ooeA1 ASN 183 HB3 -0.64 0.07 0.01 -0.04 2.79 2.18 1ooeA1 ASN 183 HD21 -0.32 -0.05 0.06 -0.04 7.03 6.68 1ooeA1 ASN 183 HD22 -0.47 0.32 0.16 -0.04 7.74 7.71 1ooeA1 ARG 184 H 0.18 0.34 -0.25 -0.55 8.46 8.18 1ooeA1 ARG 184 HA 0.37 0.12 0.33 -0.75 4.34 4.41 1ooeA1 ARG 184 HB2 0.12 0.08 0.08 -0.04 1.90 2.13 1ooeA1 ARG 184 HB3 0.12 0.02 0.01 -0.04 1.80 1.92 1ooeA1 ARG 184 HG2 0.35 -0.01 -0.05 -0.04 1.67 1.91 1ooeA1 ARG 184 HG3 0.28 0.11 -0.03 -0.04 1.67 1.99 1ooeA1 ARG 184 HD2 0.12 -0.03 -0.08 -0.04 3.22 3.19 1ooeA1 ARG 184 HD3 0.16 0.04 -0.03 -0.04 3.22 3.35 1ooeA1 LYS 185 H 0.02 0.18 -0.40 -0.55 8.42 7.67 1ooeA1 LYS 185 HA -0.18 0.11 0.54 -0.75 4.32 4.03 1ooeA1 LYS 185 HB2 -0.20 0.02 0.10 -0.04 1.87 1.74 1ooeA1 LYS 185 HB3 -0.39 0.03 0.18 -0.04 1.79 1.57 1ooeA1 LYS 185 HG2 -1.40 0.02 -0.22 -0.04 1.46 -0.18 1ooeA1 LYS 185 HG3 -0.49 -0.00 0.03 -0.04 1.46 0.96 1ooeA1 LYS 185 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.39 1ooeA1 LYS 185 HD3 -0.42 -0.04 -0.01 -0.04 1.68 1.18 1ooeA1 LYS 185 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.77 1ooeA1 LYS 185 HE3 -0.90 0.00 -0.03 -0.04 2.99 2.02 1ooeA1 TRP 186 H 0.09 0.40 -0.01 -0.55 7.97 7.91 1ooeA1 TRP 186 HA 0.03 0.16 0.72 -0.75 4.62 4.77 1ooeA1 TRP 186 HB2 -0.00 0.02 0.08 -0.04 3.23 3.29 1ooeA1 TRP 186 HB3 -0.00 -0.04 0.10 -0.04 3.23 3.25 1ooeA1 TRP 186 HD1 -0.01 0.10 0.07 -0.04 7.22 7.34 1ooeA1 TRP 186 HE1 0.00 -0.05 0.01 -0.04 10.20 10.12 1ooeA1 TRP 186 HE3 0.01 0.02 0.06 -0.04 7.59 7.64 1ooeA1 TRP 186 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 1ooeA1 TRP 186 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 1ooeA1 TRP 186 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1ooeA1 MET 187 H 0.22 0.38 -0.36 -0.55 8.47 8.16 1ooeA1 MET 187 HA 0.16 0.12 0.72 -0.75 4.52 4.77 1ooeA1 MET 187 HB2 0.22 -0.04 -0.05 -0.04 2.15 2.23 1ooeA1 MET 187 HB3 0.44 0.08 0.18 -0.04 2.03 2.68 1ooeA1 MET 187 HG2 0.21 -0.13 0.04 -0.04 2.63 2.71 1ooeA1 MET 187 HG3 0.15 0.05 0.06 -0.04 2.56 2.78 1ooeA1 MET 187 HE3 0.06 0.00 -0.01 -0.04 2.10 2.12 1ooeA1 PRO 188 HA 0.04 0.19 0.46 -0.51 4.44 4.62 1ooeA1 PRO 188 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.20 1ooeA1 PRO 188 HB3 -0.03 0.14 0.14 -0.04 2.02 2.23 1ooeA1 PRO 188 HG2 0.01 -0.06 -0.02 -0.04 2.03 1.92 1ooeA1 PRO 188 HG3 -0.02 0.05 0.01 -0.04 2.03 2.03 1ooeA1 PRO 188 HD2 0.08 0.12 -0.23 -0.04 3.68 3.62 1ooeA1 PRO 188 HD3 0.02 0.32 -0.41 -0.04 3.65 3.54 1ooeA1 ASN 189 H 0.03 0.06 -0.39 -0.55 8.53 7.69 1ooeA1 ASN 189 HA -0.08 0.27 0.93 -0.75 4.76 5.13 1ooeA1 ASN 189 HB2 0.00 -0.03 0.01 -0.04 2.88 2.82 1ooeA1 ASN 189 HB3 -0.03 -0.01 0.14 -0.04 2.79 2.85 1ooeA1 ASN 189 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1ooeA1 ASN 189 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1ooeA1 ALA 190 H 0.01 0.40 -0.23 -0.55 8.40 8.03 1ooeA1 ALA 190 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1ooeA1 ALA 190 HB3 0.18 0.01 0.00 -0.04 1.41 1.56 1ooeA1 ASP 191 H -0.02 0.14 0.11 -0.55 8.40 8.08 1ooeA1 ASP 191 HA -0.19 0.17 0.66 -0.75 4.63 4.52 1ooeA1 ASP 191 HB2 -0.05 0.10 0.12 -0.04 2.71 2.84 1ooeA1 ASP 191 HB3 -0.02 -0.01 0.20 -0.04 2.70 2.83 1ooeA1 HIS 192 H -0.34 0.32 0.10 -0.55 8.41 7.94 1ooeA1 HIS 192 HA -1.09 0.09 0.33 -0.75 4.63 3.21 1ooeA1 HIS 192 HB2 -0.30 0.04 0.04 -0.04 3.26 3.00 1ooeA1 HIS 192 HB3 -0.27 0.01 0.09 -0.04 3.20 2.99 1ooeA1 HIS 192 HD2 -1.43 -0.08 -0.45 -0.04 6.97 4.96 1ooeA1 HIS 192 HE1 -0.21 -0.00 -0.03 -0.04 7.75 7.46 1ooeA1 SER 193 H -0.08 0.07 -0.63 -0.55 8.46 7.28 1ooeA1 SER 193 HA -0.00 0.15 0.36 -0.75 4.49 4.24 1ooeA1 SER 193 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 1ooeA1 SER 193 HB3 -0.04 0.05 0.02 -0.04 3.93 3.93 1ooeA1 SER 194 H 0.08 0.24 -0.57 -0.55 8.46 7.66 1ooeA1 SER 194 HA 0.07 0.34 0.65 -0.75 4.49 4.79 1ooeA1 SER 194 HB2 0.11 0.03 0.23 -0.04 3.95 4.27 1ooeA1 SER 194 HB3 0.08 -0.09 0.00 -0.04 3.93 3.87 1ooeA1 TRP 195 H 0.26 0.41 -0.28 -0.55 7.97 7.82 1ooeA1 TRP 195 HA -0.07 0.15 0.70 -0.75 4.62 4.64 1ooeA1 TRP 195 HB2 -0.10 0.12 0.08 -0.04 3.23 3.28 1ooeA1 TRP 195 HB3 -0.14 -0.05 -0.25 -0.04 3.23 2.75 1ooeA1 TRP 195 HD1 -0.03 -0.06 -0.58 -0.04 7.22 6.51 1ooeA1 TRP 195 HE1 -0.00 -0.01 -0.17 -0.04 10.20 9.98 1ooeA1 TRP 195 HE3 -0.41 -0.06 -0.10 -0.04 7.59 6.97 1ooeA1 TRP 195 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.35 1ooeA1 TRP 195 HZ3 -0.25 -0.05 -0.13 -0.04 7.13 6.66 1ooeA1 TRP 195 HH2 -0.02 0.20 -0.55 -0.04 7.19 6.78 1ooeA1 THR 196 H -0.03 0.64 0.21 -0.55 8.28 8.55 1ooeA1 THR 196 HA -0.07 0.17 0.51 -0.75 4.39 4.25 1ooeA1 THR 196 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 1ooeA1 THR 196 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 1ooeA1 PRO 197 HA 0.04 0.07 0.54 -0.51 4.44 4.58 1ooeA1 PRO 197 HB2 0.05 -0.14 0.05 -0.04 2.28 2.21 1ooeA1 PRO 197 HB3 0.04 0.06 0.11 -0.04 2.02 2.18 1ooeA1 PRO 197 HG2 0.01 0.10 0.07 -0.04 2.03 2.18 1ooeA1 PRO 197 HG3 0.04 0.12 0.05 -0.04 2.03 2.19 1ooeA1 PRO 197 HD2 -0.07 0.04 0.19 -0.04 3.68 3.79 1ooeA1 PRO 197 HD3 -0.04 0.38 0.29 -0.04 3.65 4.24 1ooeA1 LEU 198 H 0.02 0.23 0.21 -0.55 8.37 8.29 1ooeA1 LEU 198 HA 0.00 0.09 0.40 -0.75 4.35 4.09 1ooeA1 LEU 198 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1ooeA1 LEU 198 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1ooeA1 LEU 198 HG 0.01 0.12 0.17 -0.04 1.64 1.90 1ooeA1 LEU 198 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 1ooeA1 LEU 198 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1ooeA1 SER 199 H -0.01 0.10 -0.21 -0.55 8.46 7.79 1ooeA1 SER 199 HA -0.24 0.07 0.32 -0.75 4.49 3.89 1ooeA1 SER 199 HB2 -0.15 0.09 0.01 -0.04 3.95 3.85 1ooeA1 SER 199 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 1ooeA1 PHE 200 H 0.11 0.29 -0.49 -0.55 8.34 7.70 1ooeA1 PHE 200 HA -0.05 0.09 0.35 -0.75 4.62 4.25 1ooeA1 PHE 200 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.12 1ooeA1 PHE 200 HB3 -0.07 0.09 0.00 -0.04 3.06 3.04 1ooeA1 PHE 200 HD2 -0.06 -0.02 -0.12 -0.04 7.28 7.04 1ooeA1 PHE 200 HE2 -0.07 0.03 -0.14 -0.04 7.38 7.16 1ooeA1 PHE 200 HZ -0.10 0.04 -0.24 -0.04 7.32 6.98 1ooeA1 ILE 201 H 0.02 0.26 -0.27 -0.55 8.25 7.71 1ooeA1 ILE 201 HA -0.21 0.09 0.41 -0.75 4.18 3.71 1ooeA1 ILE 201 HB -0.05 0.11 0.11 -0.04 1.89 2.02 1ooeA1 ILE 201 HG12 0.07 0.03 -0.02 -0.04 1.49 1.53 1ooeA1 ILE 201 HG13 0.02 0.00 -0.04 -0.04 1.21 1.15 1ooeA1 ILE 201 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 1ooeA1 ILE 201 HD13 0.06 0.01 -0.12 -0.04 0.88 0.79 1ooeA1 SER 202 H -0.21 0.40 -0.04 -0.55 8.46 8.06 1ooeA1 SER 202 HA -0.13 0.03 0.31 -0.75 4.49 3.94 1ooeA1 SER 202 HB2 -0.74 0.00 0.04 -0.04 3.95 3.20 1ooeA1 SER 202 HB3 -0.52 0.04 -0.04 -0.04 3.93 3.37 1ooeA1 GLU 203 H -0.47 0.59 -0.27 -0.55 8.60 7.90 1ooeA1 GLU 203 HA -0.29 0.04 0.38 -0.75 4.29 3.67 1ooeA1 GLU 203 HB2 -0.31 0.12 0.13 -0.04 2.09 1.99 1ooeA1 GLU 203 HB3 -0.32 -0.02 -0.04 -0.04 1.99 1.57 1ooeA1 GLU 203 HG2 -0.10 -0.01 0.00 -0.04 2.34 2.19 1ooeA1 GLU 203 HG3 -0.57 -0.05 0.02 -0.04 2.34 1.69 1ooeA1 HIS 204 H -0.40 0.39 -0.25 -0.55 8.41 7.60 1ooeA1 HIS 204 HA -0.84 0.05 0.46 -0.75 4.63 3.55 1ooeA1 HIS 204 HB2 -0.93 0.06 0.14 -0.04 3.26 2.49 1ooeA1 HIS 204 HB3 -2.32 -0.02 -0.04 -0.04 3.20 0.77 1ooeA1 HIS 204 HD2 -0.30 0.05 -0.02 -0.04 6.97 6.65 1ooeA1 HIS 204 HE1 -0.95 -0.05 -0.03 -0.04 7.75 6.68 1ooeA1 LEU 205 H -0.38 0.53 -0.19 -0.55 8.37 7.79 1ooeA1 LEU 205 HA -0.05 0.04 0.35 -0.75 4.35 3.93 1ooeA1 LEU 205 HB2 -0.09 0.09 0.07 -0.04 1.64 1.67 1ooeA1 LEU 205 HB3 -0.50 -0.02 -0.09 -0.04 1.64 0.99 1ooeA1 LEU 205 HG -0.21 0.12 -0.05 -0.04 1.64 1.45 1ooeA1 LEU 205 HD13 -0.51 -0.04 -0.14 -0.04 0.93 0.20 1ooeA1 LEU 205 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 1ooeA1 LEU 206 H -0.15 0.48 -0.22 -0.55 8.37 7.93 1ooeA1 LEU 206 HA -0.10 0.04 0.35 -0.75 4.35 3.89 1ooeA1 LEU 206 HB2 -0.43 -0.02 0.03 -0.04 1.64 1.18 1ooeA1 LEU 206 HB3 -0.08 0.09 0.10 -0.04 1.64 1.70 1ooeA1 LEU 206 HG -0.11 -0.01 -0.20 -0.04 1.64 1.29 1ooeA1 LEU 206 HD13 -0.36 0.00 -0.01 -0.04 0.93 0.53 1ooeA1 LEU 206 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.55 1ooeA1 LYS 207 H -0.28 0.43 -0.22 -0.55 8.42 7.80 1ooeA1 LYS 207 HA -0.06 0.00 0.38 -0.75 4.32 3.89 1ooeA1 LYS 207 HB2 -0.32 0.01 0.10 -0.04 1.87 1.62 1ooeA1 LYS 207 HB3 -0.54 0.08 0.14 -0.04 1.79 1.43 1ooeA1 LYS 207 HG2 0.00 0.05 -0.23 -0.04 1.46 1.24 1ooeA1 LYS 207 HG3 -0.08 -0.06 0.01 -0.04 1.46 1.30 1ooeA1 LYS 207 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1ooeA1 LYS 207 HD3 -0.27 -0.05 -0.03 -0.04 1.68 1.30 1ooeA1 LYS 207 HE2 -0.61 -0.02 -0.01 -0.04 2.99 2.31 1ooeA1 LYS 207 HE3 0.08 0.11 -0.07 -0.04 2.99 3.07 1ooeA1 TRP 208 H -0.17 0.64 -0.09 -0.55 7.97 7.81 1ooeA1 TRP 208 HA 0.03 0.11 0.31 -0.75 4.62 4.31 1ooeA1 TRP 208 HB2 0.06 0.01 0.01 -0.04 3.23 3.27 1ooeA1 TRP 208 HB3 0.06 -0.02 -0.04 -0.04 3.23 3.18 1ooeA1 TRP 208 HD1 0.02 -0.00 -0.37 -0.04 7.22 6.83 1ooeA1 TRP 208 HE1 0.08 0.07 -0.02 -0.04 10.20 10.29 1ooeA1 TRP 208 HE3 0.01 0.01 -0.16 -0.04 7.59 7.40 1ooeA1 TRP 208 HZ2 0.05 -0.03 -0.07 -0.04 7.44 7.35 1ooeA1 TRP 208 HZ3 -0.03 -0.07 -0.15 -0.04 7.13 6.83 1ooeA1 TRP 208 HH2 -0.06 -0.09 -0.12 -0.04 7.19 6.87 1ooeA1 THR 209 H 0.24 0.36 -0.46 -0.55 8.28 7.87 1ooeA1 THR 209 HA 0.26 0.07 0.44 -0.75 4.39 4.41 1ooeA1 THR 209 HB 0.27 0.06 0.10 -0.04 4.32 4.71 1ooeA1 THR 209 HG23 0.28 0.00 -0.15 -0.04 1.22 1.31 1ooeA1 THR 210 H 0.14 0.42 -0.12 -0.55 8.28 8.18 1ooeA1 THR 210 HA 0.14 0.15 0.69 -0.75 4.39 4.62 1ooeA1 THR 210 HB 0.08 -0.09 0.07 -0.04 4.32 4.35 1ooeA1 THR 210 HG23 0.18 0.01 0.00 -0.04 1.22 1.37 1ooeA1 GLU 211 H 0.13 0.65 -0.11 -0.55 8.60 8.72 1ooeA1 GLU 211 HA 0.07 0.11 0.96 -0.75 4.29 4.69 1ooeA1 GLU 211 HB2 0.08 0.10 0.15 -0.04 2.09 2.39 1ooeA1 GLU 211 HB3 0.07 -0.14 0.03 -0.04 1.99 1.90 1ooeA1 GLU 211 HG2 0.05 -0.01 -0.29 -0.04 2.34 2.04 1ooeA1 GLU 211 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 1ooeA1 THR 212 H 0.07 0.20 0.05 -0.55 8.28 8.06 1ooeA1 THR 212 HA 0.09 0.24 0.39 -0.75 4.39 4.35 1ooeA1 THR 212 HB 0.04 0.02 0.08 -0.04 4.32 4.42 1ooeA1 THR 212 HG23 0.06 0.05 0.08 -0.04 1.22 1.37 1ooeA1 SER 213 H 0.06 0.05 -0.21 -0.55 8.46 7.81 1ooeA1 SER 213 HA 0.03 0.14 0.45 -0.75 4.49 4.36 1ooeA1 SER 213 HB2 0.03 -0.00 0.11 -0.04 3.95 4.05 1ooeA1 SER 213 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1ooeA1 SER 214 H 0.11 0.44 -0.53 -0.55 8.46 7.94 1ooeA1 SER 214 HA 0.11 0.08 0.63 -0.75 4.49 4.56 1ooeA1 SER 214 HB2 0.17 -0.10 0.05 -0.04 3.95 4.03 1ooeA1 SER 214 HB3 0.11 -0.10 -0.02 -0.04 3.93 3.87 1ooeA1 ARG 215 H 0.06 0.33 -0.28 -0.55 8.46 8.03 1ooeA1 ARG 215 HA -0.35 0.04 0.56 -0.75 4.34 3.83 1ooeA1 ARG 215 HB2 -0.07 0.08 0.11 -0.04 1.90 1.98 1ooeA1 ARG 215 HB3 -0.26 0.04 0.01 -0.04 1.80 1.54 1ooeA1 ARG 215 HG2 -0.07 -0.13 0.00 -0.04 1.67 1.43 1ooeA1 ARG 215 HG3 0.10 0.02 0.08 -0.04 1.67 1.83 1ooeA1 ARG 215 HD2 0.01 0.02 0.11 -0.04 3.22 3.32 1ooeA1 ARG 215 HD3 -0.04 -0.11 -0.02 -0.04 3.22 3.01 1ooeA1 PRO 216 HA -0.08 0.06 0.44 -0.51 4.44 4.35 1ooeA1 PRO 216 HB2 -0.25 0.05 -0.06 -0.04 2.28 1.98 1ooeA1 PRO 216 HB3 -0.11 -0.04 0.08 -0.04 2.02 1.91 1ooeA1 PRO 216 HG2 -0.38 -0.05 -0.02 -0.04 2.03 1.54 1ooeA1 PRO 216 HG3 -0.07 0.07 0.00 -0.04 2.03 1.99 1ooeA1 PRO 216 HD2 -0.95 0.06 0.10 -0.04 3.68 2.85 1ooeA1 PRO 216 HD3 -0.73 0.22 0.20 -0.04 3.65 3.31 1ooeA1 SER 217 H -0.08 0.02 0.10 -0.55 8.46 7.96 1ooeA1 SER 217 HA -0.07 0.09 0.37 -0.75 4.49 4.13 1ooeA1 SER 217 HB2 -0.06 -0.06 0.04 -0.04 3.95 3.82 1ooeA1 SER 217 HB3 -0.05 0.09 0.03 -0.04 3.93 3.96 1ooeA1 SER 218 H -0.06 0.11 0.19 -0.55 8.46 8.15 1ooeA1 SER 218 HA -0.09 0.10 0.52 -0.75 4.49 4.26 1ooeA1 SER 218 HB2 -0.05 0.09 0.24 -0.04 3.95 4.19 1ooeA1 SER 218 HB3 -0.04 0.01 0.20 -0.04 3.93 4.06 1ooeA1 GLY 219 H -0.08 0.81 0.43 -0.55 8.43 9.04 1ooeA1 GLY 219 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 1ooeA1 GLY 219 HA3 -0.06 0.12 0.67 -0.51 4.01 4.23 1ooeA1 ALA 220 H -0.10 0.41 -0.04 -0.55 8.40 8.13 1ooeA1 ALA 220 HA -0.08 0.04 0.36 -0.75 4.34 3.90 1ooeA1 ALA 220 HB3 -0.12 -0.00 0.00 -0.04 1.41 1.25 1ooeA1 LEU 221 H -0.08 0.20 0.18 -0.55 8.37 8.12 1ooeA1 LEU 221 HA -0.13 0.19 0.77 -0.75 4.35 4.42 1ooeA1 LEU 221 HB2 -0.12 -0.10 0.25 -0.04 1.64 1.63 1ooeA1 LEU 221 HB3 -0.25 -0.05 0.02 -0.04 1.64 1.33 1ooeA1 LEU 221 HG -0.12 0.13 0.02 -0.04 1.64 1.63 1ooeA1 LEU 221 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.69 1ooeA1 LEU 221 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 1ooeA1 LEU 222 H -0.05 0.79 0.18 -0.55 8.37 8.74 1ooeA1 LEU 222 HA -0.02 0.17 0.68 -0.75 4.35 4.43 1ooeA1 LEU 222 HB2 0.04 -0.08 0.05 -0.04 1.64 1.60 1ooeA1 LEU 222 HB3 0.05 -0.00 -0.18 -0.04 1.64 1.47 1ooeA1 LEU 222 HG -0.10 0.05 -0.33 -0.04 1.64 1.22 1ooeA1 LEU 222 HD13 -0.21 0.01 -0.16 -0.04 0.93 0.53 1ooeA1 LEU 222 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 1ooeA1 LYS 223 H 0.00 0.60 0.21 -0.55 8.42 8.68 1ooeA1 LYS 223 HA 0.02 0.16 0.66 -0.75 4.32 4.40 1ooeA1 LYS 223 HB2 0.00 -0.01 0.10 -0.04 1.87 1.91 1ooeA1 LYS 223 HB3 0.01 0.07 0.19 -0.04 1.79 2.02 1ooeA1 LYS 223 HG2 0.01 -0.04 -0.21 -0.04 1.46 1.18 1ooeA1 LYS 223 HG3 0.01 0.03 0.05 -0.04 1.46 1.52 1ooeA1 LYS 223 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1ooeA1 LYS 223 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1ooeA1 LYS 223 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 1ooeA1 LYS 223 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1ooeA1 ILE 224 H 0.02 0.42 0.15 -0.55 8.25 8.29 1ooeA1 ILE 224 HA 0.04 0.43 1.15 -0.75 4.18 5.05 1ooeA1 ILE 224 HB 0.04 -0.17 0.08 -0.04 1.89 1.79 1ooeA1 ILE 224 HG12 0.13 0.08 -0.24 -0.04 1.49 1.41 1ooeA1 ILE 224 HG13 0.08 0.06 -0.35 -0.04 1.21 0.95 1ooeA1 ILE 224 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 1ooeA1 ILE 224 HD13 0.13 -0.01 -0.13 -0.04 0.88 0.83 1ooeA1 THR 225 H -0.03 0.66 0.37 -0.55 8.28 8.74 1ooeA1 THR 225 HA -0.04 0.09 1.01 -0.75 4.39 4.70 1ooeA1 THR 225 HB -0.01 0.03 0.03 -0.04 4.32 4.32 1ooeA1 THR 225 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1ooeA1 THR 226 H -0.02 0.28 0.16 -0.55 8.28 8.14 1ooeA1 THR 226 HA -0.10 0.39 0.88 -0.75 4.39 4.81 1ooeA1 THR 226 HB 0.01 -0.02 -0.60 -0.04 4.32 3.67 1ooeA1 THR 226 HG23 -0.05 0.08 -0.57 -0.04 1.22 0.64 1ooeA1 GLU 227 H -0.04 0.69 0.21 -0.55 8.60 8.92 1ooeA1 GLU 227 HA 0.01 0.09 0.80 -0.75 4.29 4.43 1ooeA1 GLU 227 HB2 -0.00 0.02 -0.14 -0.04 2.09 1.92 1ooeA1 GLU 227 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1ooeA1 GLU 227 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.13 1ooeA1 GLU 227 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1ooeA1 ASN 228 H 0.00 0.14 0.12 -0.55 8.53 8.24 1ooeA1 ASN 228 HA -0.01 -0.02 0.36 -0.75 4.76 4.34 1ooeA1 ASN 228 HB2 -0.01 0.22 -0.08 -0.04 2.88 2.98 1ooeA1 ASN 228 HB3 -0.01 0.01 0.26 -0.04 2.79 3.01 1ooeA1 ASN 228 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1ooeA1 ASN 228 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1ooeA1 GLY 229 H -0.01 0.51 -0.18 -0.55 8.43 8.21 1ooeA1 GLY 229 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 1ooeA1 GLY 229 HA3 -0.01 0.08 0.46 -0.51 4.01 4.02 1ooeA1 THR 230 H -0.03 0.44 -0.48 -0.55 8.28 7.66 1ooeA1 THR 230 HA -0.05 0.14 0.93 -0.75 4.39 4.65 1ooeA1 THR 230 HB -0.02 0.04 0.09 -0.04 4.32 4.39 1ooeA1 THR 230 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 1ooeA1 SER 231 H -0.21 0.15 0.17 -0.55 8.46 8.02 1ooeA1 SER 231 HA -0.27 0.28 1.00 -0.75 4.49 4.74 1ooeA1 SER 231 HB2 -1.55 -0.02 0.07 -0.04 3.95 2.41 1ooeA1 SER 231 HB3 -1.40 0.01 -0.05 -0.04 3.93 2.45 1ooeA1 THR 232 H -0.15 0.73 0.41 -0.55 8.28 8.72 1ooeA1 THR 232 HA 0.08 0.17 0.89 -0.75 4.39 4.77 1ooeA1 THR 232 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 1ooeA1 THR 232 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1ooeA1 ILE 233 H 0.13 0.25 0.13 -0.55 8.25 8.20 1ooeA1 ILE 233 HA 0.09 0.22 0.89 -0.75 4.18 4.63 1ooeA1 ILE 233 HB 0.16 0.03 0.10 -0.04 1.89 2.15 1ooeA1 ILE 233 HG12 0.19 -0.02 -0.20 -0.04 1.49 1.42 1ooeA1 ILE 233 HG13 0.27 -0.08 -0.26 -0.04 1.21 1.10 1ooeA1 ILE 233 HG23 0.15 -0.00 -0.25 -0.04 0.93 0.78 1ooeA1 ILE 233 HD13 -0.25 0.02 -0.10 -0.04 0.88 0.51 1ooeA1 THR 234 H 0.04 0.70 0.19 -0.55 8.28 8.67 1ooeA1 THR 234 HA 0.03 0.26 1.05 -0.75 4.39 4.98 1ooeA1 THR 234 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1ooeA1 THR 234 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 1ooeA1 PRO 235 HA -0.03 0.13 0.53 -0.51 4.44 4.56 1ooeA1 PRO 235 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1ooeA1 PRO 235 HB3 -0.04 0.01 0.06 -0.04 2.02 2.02 1ooeA1 PRO 235 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1ooeA1 PRO 235 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.97 1ooeA1 PRO 235 HD2 0.01 0.09 0.23 -0.04 3.68 3.97 1ooeA1 PRO 235 HD3 0.03 0.25 0.12 -0.04 3.65 4.00 1ooeA1 GLN 236 H -0.04 0.45 0.31 -0.55 8.47 8.65 1ooeA1 GLN 236 HA -0.01 0.22 0.70 -0.75 4.36 4.51 1ooeA1 GLN 236 HB2 -0.04 0.00 0.16 -0.04 2.15 2.23 1ooeA1 GLN 236 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1ooeA1 GLN 236 HG2 -0.02 0.07 0.05 -0.04 2.40 2.46 1ooeA1 GLN 236 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.28 1ooeA1 GLN 236 HE21 0.01 -0.06 -0.10 -0.04 6.97 6.78 1ooeA1 GLN 236 HE22 0.00 0.35 -0.17 -0.04 7.69 7.83