============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 17 1.000 -3.641 37.053 44.869 -99.200 -91.000 HIS 24 0.900 -11.303 32.359 52.461 -99.200 -91.000 PHE 27 1.000 -9.609 37.339 53.115 -99.200 -91.000 HIS 30 0.900 -14.547 47.822 49.399 -99.200 -91.000 TYR 43 0.840 -12.039 40.445 36.344 -99.200 -91.000 TRP 49 1.040 -12.657 33.118 34.147 -99.200 -91.000 TRP6 49 1.020 -11.864 34.398 35.974 -99.200 -91.000 PHE 73 1.000 -7.182 49.079 44.184 -99.200 -91.000 PHE 80 1.000 -5.064 39.106 48.901 -99.200 -91.000 PHE 95 1.000 -2.545 50.427 46.047 -99.200 -91.000 TYR 109 0.840 8.985 47.282 46.661 -99.200 -91.000 HIS 126 0.900 11.541 34.279 57.739 -99.200 -91.000 PHE 147 1.000 1.452 45.231 56.686 -99.200 -91.000 PHE 170 1.000 15.242 14.122 60.654 -99.200 -91.000 TYR 200 0.840 16.212 30.710 29.921 -99.200 -91.000 TRP 210 1.040 19.250 36.059 46.851 -99.200 -91.000 TRP6 210 1.020 17.561 36.956 48.248 -99.200 -91.000 PHE 226 1.000 12.362 39.101 57.035 -99.200 -91.000 HIS 249 0.900 4.737 24.401 38.308 -99.200 -91.000 PHE 257 1.000 18.670 16.207 56.838 -99.200 -91.000 TYR 275 0.840 5.439 21.169 58.560 -99.200 -91.000 HIS 285 0.900 -11.877 28.317 55.474 -99.200 -91.000 HIS 293 0.900 -1.235 11.624 50.100 -99.200 -91.000 TYR 313 0.840 -2.900 15.585 50.928 -99.200 -91.000 PHE 328 1.000 17.742 10.649 53.942 -99.200 -91.000 HIS 335 0.900 -0.932 18.686 45.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hskB1 VAL 3 HA -0.11 0.07 0.28 -0.75 4.13 3.62 3hskB1 VAL 3 HB -0.04 -0.09 0.02 -0.04 2.12 1.98 3hskB1 VAL 3 HG13 -0.02 0.00 -0.36 -0.04 0.97 0.56 3hskB1 VAL 3 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.85 3hskB1 LYS 4 H -0.20 0.49 0.27 -0.55 8.42 8.43 3hskB1 LYS 4 HA -0.02 0.12 0.68 -0.75 4.32 4.35 3hskB1 LYS 4 HB2 -0.12 -0.03 0.05 -0.04 1.87 1.74 3hskB1 LYS 4 HB3 0.10 -0.04 -0.00 -0.04 1.79 1.81 3hskB1 LYS 4 HG2 -0.15 0.05 0.01 -0.04 1.46 1.33 3hskB1 LYS 4 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 3hskB1 LYS 4 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 3hskB1 LYS 4 HD3 -0.03 0.10 -0.17 -0.04 1.68 1.54 3hskB1 LYS 4 HE2 -0.04 0.06 -0.06 -0.04 2.99 2.90 3hskB1 LYS 4 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3hskB1 LYS 5 H -0.00 0.17 0.27 -0.55 8.42 8.30 3hskB1 LYS 5 HA 0.05 0.16 0.90 -0.75 4.32 4.67 3hskB1 LYS 5 HB2 -0.15 -0.03 0.21 -0.04 1.87 1.86 3hskB1 LYS 5 HB3 -0.32 -0.02 0.03 -0.04 1.79 1.44 3hskB1 LYS 5 HG2 -0.14 0.04 -0.09 -0.04 1.46 1.22 3hskB1 LYS 5 HG3 -0.13 0.06 0.11 -0.04 1.46 1.45 3hskB1 LYS 5 HD2 -1.04 -0.07 -0.05 -0.04 1.69 0.50 3hskB1 LYS 5 HD3 -0.26 0.00 -0.02 -0.04 1.68 1.36 3hskB1 LYS 5 HE2 -0.36 0.15 -0.09 -0.04 2.99 2.64 3hskB1 LYS 5 HE3 -0.28 -0.10 -0.01 -0.04 2.99 2.56 3hskB1 ALA 6 H 0.15 0.83 0.45 -0.55 8.40 9.28 3hskB1 ALA 6 HA 0.02 0.32 1.11 -0.75 4.34 5.05 3hskB1 ALA 6 HB3 0.20 0.00 -0.03 -0.04 1.41 1.54 3hskB1 GLY 7 H -0.00 0.77 0.53 -0.55 8.43 9.18 3hskB1 GLY 7 HA2 0.04 0.14 0.99 -0.51 4.01 4.68 3hskB1 GLY 7 HA3 0.25 -0.01 0.39 -0.51 4.01 4.13 3hskB1 VAL 8 H 0.16 0.54 0.26 -0.55 8.24 8.65 3hskB1 VAL 8 HA 0.01 0.27 0.77 -0.75 4.13 4.43 3hskB1 VAL 8 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 3hskB1 VAL 8 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.76 3hskB1 VAL 8 HG23 0.04 0.02 -0.24 -0.04 0.95 0.73 3hskB1 LEU 9 H -0.07 0.94 0.27 -0.55 8.37 8.97 3hskB1 LEU 9 HA 0.03 0.05 0.81 -0.75 4.35 4.50 3hskB1 LEU 9 HB2 -0.21 -0.05 0.12 -0.04 1.64 1.46 3hskB1 LEU 9 HB3 -0.20 -0.09 -0.00 -0.04 1.64 1.30 3hskB1 LEU 9 HG -0.50 0.06 -0.19 -0.04 1.64 0.97 3hskB1 LEU 9 HD13 -1.06 0.02 -0.21 -0.04 0.93 -0.36 3hskB1 LEU 9 HD23 -0.74 0.01 -0.12 -0.04 0.89 -0.00 3hskB1 GLY 10 H 0.04 0.16 0.02 -0.55 8.43 8.10 3hskB1 GLY 10 HA2 0.06 -0.04 0.36 -0.51 4.01 3.89 3hskB1 GLY 10 HA3 0.05 -0.00 0.30 -0.51 4.01 3.84 3hskB1 ALA 11 H 0.14 0.87 0.16 -0.55 8.40 9.02 3hskB1 ALA 11 HA 0.16 0.04 0.11 -0.75 4.34 3.89 3hskB1 ALA 11 HB3 0.16 0.05 -0.02 -0.04 1.41 1.56 3hskB1 THR 12 H 0.18 -0.00 -0.19 -0.55 8.28 7.72 3hskB1 THR 12 HA 0.27 0.18 0.37 -0.75 4.39 4.46 3hskB1 THR 12 HB 0.04 0.06 0.01 -0.04 4.32 4.40 3hskB1 THR 12 HG23 0.03 0.04 -0.19 -0.04 1.22 1.06 3hskB1 GLY 13 H 0.11 0.15 -0.33 -0.55 8.43 7.81 3hskB1 GLY 13 HA2 0.03 0.12 0.45 -0.51 4.01 4.10 3hskB1 GLY 13 HA3 0.05 0.01 0.37 -0.51 4.01 3.93 3hskB1 SER 14 H -0.01 0.14 0.21 -0.55 8.46 8.26 3hskB1 SER 14 HA -0.09 0.14 0.40 -0.75 4.49 4.19 3hskB1 SER 14 HB2 -0.06 0.08 0.17 -0.04 3.95 4.10 3hskB1 SER 14 HB3 -0.03 -0.07 0.23 -0.04 3.93 4.01 3hskB1 VAL 15 H 0.01 0.06 -0.08 -0.55 8.24 7.68 3hskB1 VAL 15 HA -0.10 0.09 0.62 -0.75 4.13 3.99 3hskB1 VAL 15 HB 0.08 0.02 0.13 -0.04 2.12 2.30 3hskB1 VAL 15 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 3hskB1 VAL 15 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.94 3hskB1 GLY 16 H 0.11 0.06 -0.17 -0.55 8.43 7.88 3hskB1 GLY 16 HA2 0.27 -0.01 0.30 -0.51 4.01 4.06 3hskB1 GLY 16 HA3 0.17 0.18 0.26 -0.51 4.01 4.11 3hskB1 GLN 17 H 0.09 0.68 -0.18 -0.55 8.47 8.52 3hskB1 GLN 17 HA 0.35 0.05 0.36 -0.75 4.36 4.37 3hskB1 GLN 17 HB2 -0.21 0.05 0.05 -0.04 2.15 2.00 3hskB1 GLN 17 HB3 -0.75 -0.07 -0.06 -0.04 2.02 1.10 3hskB1 GLN 17 HG2 0.39 -0.01 -0.03 -0.04 2.40 2.71 3hskB1 GLN 17 HG3 0.07 0.31 -0.18 -0.04 2.39 2.56 3hskB1 GLN 17 HE21 -0.02 0.53 0.06 -0.04 6.97 7.50 3hskB1 GLN 17 HE22 0.08 0.21 -0.03 -0.04 7.69 7.91 3hskB1 ARG 18 H -0.08 0.31 -0.32 -0.55 8.46 7.82 3hskB1 ARG 18 HA -0.08 0.03 0.42 -0.75 4.34 3.95 3hskB1 ARG 18 HB2 -0.22 0.10 0.18 -0.04 1.90 1.92 3hskB1 ARG 18 HB3 -0.23 -0.10 0.00 -0.04 1.80 1.44 3hskB1 ARG 18 HG2 -0.15 -0.03 0.04 -0.04 1.67 1.49 3hskB1 ARG 18 HG3 -0.17 0.21 0.12 -0.04 1.67 1.80 3hskB1 ARG 18 HD2 -0.13 0.04 0.03 -0.04 3.22 3.11 3hskB1 ARG 18 HD3 -0.16 -0.05 0.05 -0.04 3.22 3.02 3hskB1 PHE 19 H 0.03 0.52 -0.16 -0.55 8.34 8.18 3hskB1 PHE 19 HA -0.21 0.01 0.45 -0.75 4.62 4.11 3hskB1 PHE 19 HB2 -0.06 0.11 0.16 -0.04 3.15 3.33 3hskB1 PHE 19 HB3 -0.14 0.02 -0.09 -0.04 3.06 2.81 3hskB1 PHE 19 HD2 -0.40 0.01 -0.17 -0.04 7.28 6.68 3hskB1 PHE 19 HE2 -0.36 -0.02 -0.11 -0.04 7.38 6.85 3hskB1 PHE 19 HZ -0.03 0.05 -0.09 -0.04 7.32 7.21 3hskB1 ILE 20 H 0.16 0.62 -0.10 -0.55 8.25 8.38 3hskB1 ILE 20 HA 0.05 0.03 0.29 -0.75 4.18 3.79 3hskB1 ILE 20 HB 0.18 0.08 0.11 -0.04 1.89 2.22 3hskB1 ILE 20 HG12 -0.09 -0.03 -0.06 -0.04 1.49 1.28 3hskB1 ILE 20 HG13 0.05 0.04 0.00 -0.04 1.21 1.26 3hskB1 ILE 20 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.59 3hskB1 ILE 20 HD13 -0.34 -0.01 -0.14 -0.04 0.88 0.35 3hskB1 LEU 21 H 0.24 0.62 -0.07 -0.55 8.37 8.61 3hskB1 LEU 21 HA 0.19 0.01 0.33 -0.75 4.35 4.13 3hskB1 LEU 21 HB2 0.39 0.10 0.09 -0.04 1.64 2.19 3hskB1 LEU 21 HB3 0.11 0.02 0.10 -0.04 1.64 1.82 3hskB1 LEU 21 HG 0.19 -0.10 -0.06 -0.04 1.64 1.63 3hskB1 LEU 21 HD13 0.09 -0.01 -0.19 -0.04 0.93 0.78 3hskB1 LEU 21 HD23 0.44 -0.01 -0.20 -0.04 0.89 1.07 3hskB1 LEU 22 H 0.02 0.50 -0.23 -0.55 8.37 8.11 3hskB1 LEU 22 HA 0.03 0.03 0.35 -0.75 4.35 4.01 3hskB1 LEU 22 HB2 -0.08 0.15 0.12 -0.04 1.64 1.80 3hskB1 LEU 22 HB3 -0.10 0.03 -0.08 -0.04 1.64 1.46 3hskB1 LEU 22 HG -0.02 -0.02 0.02 -0.04 1.64 1.59 3hskB1 LEU 22 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 3hskB1 LEU 22 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 3hskB1 LEU 23 H 0.02 0.49 -0.23 -0.55 8.37 8.11 3hskB1 LEU 23 HA 0.06 0.04 0.53 -0.75 4.35 4.23 3hskB1 LEU 23 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 3hskB1 LEU 23 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.53 3hskB1 LEU 23 HG -0.16 0.03 -0.02 -0.04 1.64 1.45 3hskB1 LEU 23 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.63 3hskB1 LEU 23 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.48 3hskB1 SER 24 H 0.07 0.49 -0.15 -0.55 8.46 8.32 3hskB1 SER 24 HA 0.07 0.05 0.47 -0.75 4.49 4.33 3hskB1 SER 24 HB2 0.03 -0.11 0.12 -0.04 3.95 3.94 3hskB1 SER 24 HB3 0.03 -0.02 0.11 -0.04 3.93 4.01 3hskB1 LYS 25 H 0.10 0.26 -0.46 -0.55 8.42 7.76 3hskB1 LYS 25 HA 0.07 0.09 0.67 -0.75 4.32 4.39 3hskB1 HIS 26 H 0.20 0.43 -0.61 -0.55 8.41 7.89 3hskB1 HIS 26 HA 0.15 0.17 0.95 -0.75 4.63 5.14 3hskB1 HIS 26 HB2 0.14 0.19 0.05 -0.04 3.26 3.60 3hskB1 HIS 26 HB3 0.30 -0.04 0.11 -0.04 3.20 3.53 3hskB1 HIS 26 HD2 0.11 0.06 -0.07 -0.04 6.97 7.03 3hskB1 HIS 26 HE1 0.33 -0.03 -0.03 -0.04 7.75 7.98 3hskB1 PRO 27 HA 0.03 0.17 0.45 -0.51 4.44 4.58 3hskB1 PRO 27 HB2 -0.07 0.04 -0.01 -0.04 2.28 2.20 3hskB1 PRO 27 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 3hskB1 PRO 27 HG2 -0.21 0.01 0.09 -0.04 2.03 1.88 3hskB1 PRO 27 HG3 -0.14 0.04 0.08 -0.04 2.03 1.97 3hskB1 PRO 27 HD2 -0.49 0.04 0.24 -0.04 3.68 3.42 3hskB1 PRO 27 HD3 -0.10 0.26 0.21 -0.04 3.65 3.98 3hskB1 GLU 28 H -0.07 0.07 -0.06 -0.55 8.60 7.99 3hskB1 GLU 28 HA -0.12 0.11 0.41 -0.75 4.29 3.93 3hskB1 GLU 28 HB2 0.09 -0.05 0.04 -0.04 2.09 2.13 3hskB1 GLU 28 HB3 -0.43 -0.00 0.01 -0.04 1.99 1.53 3hskB1 GLU 28 HG2 -0.12 0.07 0.06 -0.04 2.34 2.30 3hskB1 GLU 28 HG3 -0.14 -0.03 0.05 -0.04 2.34 2.18 3hskB1 PHE 29 H 0.29 0.21 -0.51 -0.55 8.34 7.78 3hskB1 PHE 29 HA 0.09 0.34 1.04 -0.75 4.62 5.34 3hskB1 PHE 29 HB2 0.16 0.05 -0.03 -0.04 3.15 3.29 3hskB1 PHE 29 HB3 0.14 -0.05 -0.08 -0.04 3.06 3.03 3hskB1 PHE 29 HD2 0.19 0.02 -0.16 -0.04 7.28 7.29 3hskB1 PHE 29 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 3hskB1 PHE 29 HZ 0.14 -0.02 -0.27 -0.04 7.32 7.13 3hskB1 GLU 30 H 0.21 0.58 0.32 -0.55 8.60 9.16 3hskB1 GLU 30 HA 0.12 0.18 0.81 -0.75 4.29 4.63 3hskB1 ILE 31 H 0.09 0.21 0.03 -0.55 8.25 8.02 3hskB1 ILE 31 HA 0.09 0.10 0.66 -0.75 4.18 4.27 3hskB1 ILE 31 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 3hskB1 ILE 31 HG12 0.05 -0.01 -0.09 -0.04 1.49 1.41 3hskB1 ILE 31 HG13 0.08 0.07 -0.10 -0.04 1.21 1.22 3hskB1 ILE 31 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3hskB1 ILE 31 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3hskB1 HIS 32 H 0.11 0.68 0.40 -0.55 8.41 9.05 3hskB1 HIS 32 HA -0.03 0.15 0.56 -0.75 4.63 4.55 3hskB1 HIS 32 HB2 0.01 0.02 -0.07 -0.04 3.26 3.19 3hskB1 HIS 32 HB3 -0.03 0.00 -0.14 -0.04 3.20 2.99 3hskB1 HIS 32 HD2 -0.04 0.19 -0.19 -0.04 6.97 6.88 3hskB1 HIS 32 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 3hskB1 ALA 33 H -0.07 0.33 0.26 -0.55 8.40 8.38 3hskB1 ALA 33 HA -0.35 0.16 0.59 -0.75 4.34 3.98 3hskB1 ALA 33 HB3 -0.90 -0.01 -0.19 -0.04 1.41 0.27 3hskB1 LEU 34 H -0.22 0.31 0.12 -0.55 8.37 8.03 3hskB1 LEU 34 HA 0.04 0.22 1.02 -0.75 4.35 4.88 3hskB1 LEU 34 HB2 0.01 0.03 -0.02 -0.04 1.64 1.62 3hskB1 LEU 34 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.57 3hskB1 LEU 34 HG -0.09 0.00 -0.34 -0.04 1.64 1.17 3hskB1 LEU 34 HD13 -0.25 0.02 -0.15 -0.04 0.93 0.51 3hskB1 LEU 34 HD23 -0.07 0.05 -0.09 -0.04 0.89 0.73 3hskB1 GLY 35 H 0.30 0.73 0.36 -0.55 8.43 9.28 3hskB1 GLY 35 HA2 0.28 0.39 0.92 -0.51 4.01 5.09 3hskB1 GLY 35 HA3 0.37 -0.03 0.26 -0.51 4.01 4.10 3hskB1 ALA 36 H 0.13 0.74 0.31 -0.55 8.40 9.04 3hskB1 ALA 36 HA 0.08 -0.10 0.45 -0.75 4.34 4.02 3hskB1 ALA 36 HB3 0.10 0.00 0.06 -0.04 1.41 1.53 3hskB1 SER 37 H 0.05 0.10 0.17 -0.55 8.46 8.24 3hskB1 SER 37 HA 0.04 0.10 0.53 -0.75 4.49 4.41 3hskB1 SER 37 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 3hskB1 SER 37 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 3hskB1 SER 38 H 0.03 0.18 0.22 -0.55 8.46 8.34 3hskB1 SER 38 HA 0.04 0.10 0.47 -0.75 4.49 4.34 3hskB1 SER 38 HB2 0.02 -0.00 0.11 -0.04 3.95 4.04 3hskB1 SER 38 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 3hskB1 ARG 39 H 0.02 -0.07 -0.33 -0.55 8.46 7.54 3hskB1 ARG 39 HA 0.02 0.23 0.61 -0.75 4.34 4.44 3hskB1 SER 40 H 0.03 0.16 -0.39 -0.55 8.46 7.72 3hskB1 SER 40 HA 0.02 0.25 0.79 -0.75 4.49 4.80 3hskB1 SER 40 HB2 0.05 -0.03 0.00 -0.04 3.95 3.93 3hskB1 SER 40 HB3 0.05 -0.01 -0.08 -0.04 3.93 3.85 3hskB1 ALA 41 H 0.04 0.22 -0.06 -0.55 8.40 8.06 3hskB1 ALA 41 HA 0.06 0.01 0.01 -0.75 4.34 3.66 3hskB1 ALA 41 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 3hskB1 GLY 42 H 0.04 0.58 0.21 -0.55 8.43 8.71 3hskB1 GLY 42 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 3hskB1 GLY 42 HA3 0.02 0.08 0.54 -0.51 4.01 4.14 3hskB1 LYS 43 H 0.03 0.24 -0.11 -0.55 8.42 8.02 3hskB1 LYS 43 HA 0.01 0.13 0.89 -0.75 4.32 4.61 3hskB1 LYS 43 HB2 0.02 0.07 -0.02 -0.04 1.87 1.90 3hskB1 LYS 43 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 3hskB1 LYS 43 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 3hskB1 LYS 43 HG3 0.02 0.09 -0.36 -0.04 1.46 1.17 3hskB1 LYS 43 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3hskB1 LYS 43 HD3 0.00 0.01 -0.12 -0.04 1.68 1.53 3hskB1 LYS 43 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.83 3hskB1 LYS 43 HE3 0.01 0.01 -0.11 -0.04 2.99 2.85 3hskB1 LYS 44 H 0.01 0.11 0.12 -0.55 8.42 8.12 3hskB1 LYS 44 HA 0.04 0.22 0.34 -0.75 4.32 4.17 3hskB1 LYS 44 HB2 0.01 -0.10 0.10 -0.04 1.87 1.84 3hskB1 LYS 44 HB3 0.02 0.10 0.09 -0.04 1.79 1.95 3hskB1 LYS 44 HG2 0.01 0.22 0.06 -0.04 1.46 1.70 3hskB1 LYS 44 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 3hskB1 LYS 44 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 3hskB1 LYS 44 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 3hskB1 LYS 44 HE2 0.00 0.02 0.03 -0.04 2.99 2.99 3hskB1 LYS 44 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3hskB1 TYR 45 H 0.14 0.53 0.14 -0.55 8.29 8.55 3hskB1 TYR 45 HA 0.02 -0.02 0.29 -0.75 4.56 4.10 3hskB1 TYR 45 HB2 0.00 0.10 0.06 -0.04 3.06 3.19 3hskB1 TYR 45 HB3 -0.03 0.08 0.12 -0.04 2.98 3.11 3hskB1 TYR 45 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.90 3hskB1 TYR 45 HE2 0.15 -0.09 -0.33 -0.04 6.85 6.54 3hskB1 LYS 46 H 0.03 0.43 -0.04 -0.55 8.42 8.27 3hskB1 LYS 46 HA -0.13 0.08 0.52 -0.75 4.32 4.04 3hskB1 LYS 46 HB2 -0.05 0.01 0.06 -0.04 1.87 1.85 3hskB1 LYS 46 HB3 -0.05 -0.04 0.10 -0.04 1.79 1.76 3hskB1 LYS 46 HG2 -0.01 0.09 -0.01 -0.04 1.46 1.48 3hskB1 LYS 46 HG3 -0.02 0.02 -0.17 -0.04 1.46 1.24 3hskB1 LYS 46 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3hskB1 LYS 46 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.51 3hskB1 LYS 46 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 3hskB1 LYS 46 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 3hskB1 ASP 47 H -0.04 0.19 -0.40 -0.55 8.40 7.60 3hskB1 ASP 47 HA -0.03 0.14 0.66 -0.75 4.63 4.65 3hskB1 ASP 47 HB2 -0.01 0.06 0.02 -0.04 2.71 2.73 3hskB1 ASP 47 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 3hskB1 ALA 48 H -0.11 0.19 -0.33 -0.55 8.40 7.61 3hskB1 ALA 48 HA -0.03 0.16 0.72 -0.75 4.34 4.43 3hskB1 ALA 48 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.29 3hskB1 ALA 49 H -0.24 0.34 -0.09 -0.55 8.40 7.86 3hskB1 ALA 49 HA -0.08 0.09 0.89 -0.75 4.34 4.48 3hskB1 ALA 49 HB3 -0.40 0.00 -0.04 -0.04 1.41 0.93 3hskB1 SER 50 H 0.00 0.15 0.10 -0.55 8.46 8.17 3hskB1 SER 50 HA 0.05 0.18 0.78 -0.75 4.49 4.76 3hskB1 SER 50 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 3hskB1 SER 50 HB3 0.01 -0.06 0.17 -0.04 3.93 4.01 3hskB1 TRP 51 H 0.26 0.27 -0.03 -0.55 7.97 7.92 3hskB1 TRP 51 HA 0.01 -0.02 0.31 -0.75 4.62 4.17 3hskB1 TRP 51 HB2 0.00 0.06 0.08 -0.04 3.23 3.33 3hskB1 TRP 51 HB3 0.01 0.05 0.17 -0.04 3.23 3.41 3hskB1 TRP 51 HD1 0.02 0.10 -0.12 -0.04 7.22 7.18 3hskB1 TRP 51 HE1 0.03 0.69 -0.06 -0.04 10.20 10.82 3hskB1 TRP 51 HE3 0.13 0.01 -0.09 -0.04 7.59 7.60 3hskB1 TRP 51 HZ2 0.04 0.09 -0.11 -0.04 7.44 7.42 3hskB1 TRP 51 HZ3 0.35 0.02 -0.03 -0.04 7.13 7.42 3hskB1 TRP 51 HH2 0.06 0.08 0.01 -0.04 7.19 7.30 3hskB1 LYS 52 H -0.34 0.16 0.26 -0.55 8.42 7.95 3hskB1 LYS 52 HA -0.12 0.18 0.60 -0.75 4.32 4.23 3hskB1 GLN 53 H -1.14 0.04 -0.41 -0.55 8.47 6.40 3hskB1 GLN 53 HA -0.30 0.11 0.68 -0.75 4.36 4.09 3hskB1 GLN 53 HB2 -0.66 0.22 -0.09 -0.04 2.15 1.58 3hskB1 GLN 53 HB3 -0.24 -0.11 0.05 -0.04 2.02 1.69 3hskB1 GLN 53 HG2 -1.85 -0.08 -0.07 -0.04 2.40 0.35 3hskB1 GLN 53 HG3 -0.83 0.07 -0.15 -0.04 2.39 1.44 3hskB1 GLN 53 HE21 -0.28 0.04 -0.04 -0.04 6.97 6.64 3hskB1 GLN 53 HE22 -0.54 -0.07 -0.09 -0.04 7.69 6.94 3hskB1 THR 54 H -0.07 0.04 0.12 -0.55 8.28 7.83 3hskB1 THR 54 HA 0.03 0.14 0.52 -0.75 4.39 4.33 3hskB1 THR 54 HB 0.01 -0.07 0.13 -0.04 4.32 4.35 3hskB1 THR 54 HG23 0.03 0.01 -0.09 -0.04 1.22 1.12 3hskB1 GLU 55 H 0.10 -0.02 0.01 -0.55 8.60 8.14 3hskB1 GLU 55 HA 0.13 0.09 0.58 -0.75 4.29 4.33 3hskB1 GLU 55 HB2 0.09 -0.05 0.06 -0.04 2.09 2.14 3hskB1 GLU 55 HB3 0.17 -0.04 0.02 -0.04 1.99 2.10 3hskB1 GLU 55 HG2 0.12 0.24 -0.12 -0.04 2.34 2.54 3hskB1 GLU 55 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 3hskB1 THR 56 H 0.13 0.10 0.12 -0.55 8.28 8.08 3hskB1 THR 56 HA 0.12 0.10 0.56 -0.75 4.39 4.41 3hskB1 THR 56 HB -0.09 0.05 0.01 -0.04 4.32 4.25 3hskB1 THR 56 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 3hskB1 LEU 57 H -0.54 0.09 0.09 -0.55 8.37 7.46 3hskB1 LEU 57 HA -0.12 0.19 0.53 -0.75 4.35 4.20 3hskB1 LEU 57 HB2 -1.10 -0.04 0.03 -0.04 1.64 0.49 3hskB1 LEU 57 HB3 -0.42 -0.04 -0.08 -0.04 1.64 1.06 3hskB1 LEU 57 HG -0.18 0.06 -0.07 -0.04 1.64 1.40 3hskB1 LEU 57 HD13 -0.03 0.02 -0.14 -0.04 0.93 0.74 3hskB1 LEU 57 HD23 -0.36 -0.02 -0.18 -0.04 0.89 0.29 3hskB1 PRO 58 HA -0.05 0.08 0.56 -0.51 4.44 4.52 3hskB1 PRO 58 HB2 -0.03 -0.13 0.08 -0.04 2.28 2.17 3hskB1 PRO 58 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 3hskB1 PRO 58 HG2 -0.00 0.15 0.09 -0.04 2.03 2.22 3hskB1 PRO 58 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 3hskB1 PRO 58 HD2 -0.05 0.06 0.19 -0.04 3.68 3.84 3hskB1 PRO 58 HD3 -0.01 0.26 0.20 -0.04 3.65 4.05 3hskB1 GLU 59 H -0.04 0.19 0.18 -0.55 8.60 8.39 3hskB1 GLU 59 HA -0.07 0.09 0.23 -0.75 4.29 3.78 3hskB1 GLU 59 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 3hskB1 GLU 59 HB3 -0.03 0.03 0.05 -0.04 1.99 1.99 3hskB1 GLU 59 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 3hskB1 GLU 59 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.31 3hskB1 THR 60 H -0.03 0.09 -0.23 -0.55 8.28 7.56 3hskB1 THR 60 HA -0.02 0.11 0.54 -0.75 4.39 4.27 3hskB1 THR 60 HB -0.01 0.02 0.06 -0.04 4.32 4.35 3hskB1 THR 60 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 3hskB1 GLU 61 H -0.04 0.21 -0.23 -0.55 8.60 7.98 3hskB1 GLU 61 HA -0.04 0.12 0.56 -0.75 4.29 4.17 3hskB1 GLU 61 HB2 -0.07 0.16 0.10 -0.04 2.09 2.24 3hskB1 GLU 61 HB3 -0.11 -0.04 -0.11 -0.04 1.99 1.69 3hskB1 GLU 61 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.28 3hskB1 GLU 61 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 3hskB1 GLN 62 H -0.06 0.25 -0.28 -0.55 8.47 7.83 3hskB1 GLN 62 HA 0.05 0.00 0.35 -0.75 4.36 4.01 3hskB1 GLN 62 HB2 -0.05 0.24 0.12 -0.04 2.15 2.43 3hskB1 GLN 62 HB3 -0.04 -0.09 0.03 -0.04 2.02 1.87 3hskB1 GLN 62 HG2 -0.18 -0.05 -0.06 -0.04 2.40 2.07 3hskB1 GLN 62 HG3 -0.14 0.15 -0.25 -0.04 2.39 2.11 3hskB1 GLN 62 HE21 -0.13 -0.04 -0.01 -0.04 6.97 6.76 3hskB1 GLN 62 HE22 -0.22 0.26 -0.04 -0.04 7.69 7.65 3hskB1 ASP 63 H -0.01 0.30 -0.50 -0.55 8.40 7.64 3hskB1 ASP 63 HA 0.01 0.00 0.52 -0.75 4.63 4.41 3hskB1 ASP 63 HB2 -0.01 0.14 0.06 -0.04 2.71 2.87 3hskB1 ASP 63 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 3hskB1 ILE 64 H 0.00 0.30 -0.39 -0.55 8.25 7.62 3hskB1 ILE 64 HA -0.02 0.03 0.47 -0.75 4.18 3.91 3hskB1 ILE 64 HB -0.03 0.05 0.06 -0.04 1.89 1.93 3hskB1 ILE 64 HG12 -0.04 0.02 0.02 -0.04 1.49 1.45 3hskB1 ILE 64 HG13 -0.03 0.05 0.13 -0.04 1.21 1.32 3hskB1 ILE 64 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.56 3hskB1 ILE 64 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.77 3hskB1 VAL 65 H -0.01 0.13 0.16 -0.55 8.24 7.97 3hskB1 VAL 65 HA 0.03 0.18 0.50 -0.75 4.13 4.09 3hskB1 VAL 65 HB -0.01 -0.06 0.10 -0.04 2.12 2.12 3hskB1 VAL 65 HG13 0.01 0.01 -0.30 -0.04 0.97 0.65 3hskB1 VAL 65 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 3hskB1 VAL 66 H 0.07 0.71 0.20 -0.55 8.24 8.67 3hskB1 VAL 66 HA 0.06 0.10 0.49 -0.75 4.13 4.02 3hskB1 VAL 66 HB 0.13 -0.13 -0.17 -0.04 2.12 1.91 3hskB1 VAL 66 HG13 0.25 0.01 -0.16 -0.04 0.97 1.02 3hskB1 VAL 66 HG23 0.07 0.02 -0.26 -0.04 0.95 0.74 3hskB1 GLN 67 H 0.10 0.64 0.46 -0.55 8.47 9.13 3hskB1 GLN 67 HA 0.07 0.10 0.78 -0.75 4.36 4.56 3hskB1 GLN 67 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 3hskB1 GLN 67 HB3 0.20 -0.00 0.06 -0.04 2.02 2.23 3hskB1 GLN 67 HG2 0.17 0.00 0.21 -0.04 2.40 2.74 3hskB1 GLN 67 HG3 0.05 0.03 0.13 -0.04 2.39 2.56 3hskB1 GLN 67 HE21 0.21 -0.41 0.16 -0.04 6.97 6.89 3hskB1 GLN 67 HE22 0.20 0.12 0.13 -0.04 7.69 8.09 3hskB1 GLU 68 H 0.11 0.15 0.20 -0.55 8.60 8.52 3hskB1 GLU 68 HA 0.10 0.15 0.69 -0.75 4.29 4.48 3hskB1 GLU 68 HB2 0.07 0.04 0.15 -0.04 2.09 2.31 3hskB1 GLU 68 HB3 0.09 0.01 -0.03 -0.04 1.99 2.01 3hskB1 GLU 68 HG2 0.05 0.00 -0.05 -0.04 2.34 2.31 3hskB1 GLU 68 HG3 0.05 -0.03 0.07 -0.04 2.34 2.40 3hskB1 CYS 69 H 0.07 0.19 0.14 -0.55 8.50 8.36 3hskB1 CYS 69 HA -0.01 0.09 0.54 -0.75 4.58 4.45 3hskB1 CYS 69 HB2 0.01 0.02 0.17 -0.04 2.97 3.13 3hskB1 CYS 69 HB3 -0.07 0.01 0.08 -0.04 2.97 2.95 3hskB1 LYS 70 H 0.11 0.59 0.13 -0.55 8.42 8.69 3hskB1 LYS 70 HA 0.04 0.20 0.65 -0.75 4.32 4.46 3hskB1 LYS 70 HB2 0.05 -0.06 -0.12 -0.04 1.87 1.70 3hskB1 LYS 70 HB3 -0.01 0.12 -0.10 -0.04 1.79 1.76 3hskB1 LYS 70 HG2 0.02 0.09 -0.12 -0.04 1.46 1.42 3hskB1 LYS 70 HG3 0.05 -0.18 -0.75 -0.04 1.46 0.54 3hskB1 LYS 70 HD2 0.03 -0.06 -0.12 -0.04 1.69 1.51 3hskB1 LYS 70 HD3 0.04 -0.03 -0.12 -0.04 1.68 1.53 3hskB1 LYS 70 HE2 0.00 0.07 -0.08 -0.04 2.99 2.95 3hskB1 LYS 70 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 3hskB1 PRO 71 HA -0.49 -0.02 0.57 -0.51 4.44 3.99 3hskB1 PRO 71 HB2 -0.43 0.16 0.06 -0.04 2.28 2.04 3hskB1 PRO 71 HB3 -1.38 0.02 -0.06 -0.04 2.02 0.56 3hskB1 PRO 71 HG2 -0.28 0.13 0.01 -0.04 2.03 1.85 3hskB1 PRO 71 HG3 -0.53 0.02 -0.31 -0.04 2.03 1.17 3hskB1 PRO 71 HD2 -0.16 0.12 0.05 -0.04 3.68 3.65 3hskB1 PRO 71 HD3 -0.20 0.08 0.06 -0.04 3.65 3.56 3hskB1 GLU 72 H 0.05 -0.04 0.10 -0.55 8.60 8.16 3hskB1 GLU 72 HA -0.04 0.35 0.96 -0.75 4.29 4.80 3hskB1 GLU 72 HB2 0.05 -0.05 -0.09 -0.04 2.09 1.95 3hskB1 GLU 72 HB3 0.02 0.03 -0.14 -0.04 1.99 1.85 3hskB1 GLU 72 HG2 -0.02 0.12 -0.11 -0.04 2.34 2.29 3hskB1 GLU 72 HG3 -0.03 -0.05 -0.47 -0.04 2.34 1.75 3hskB1 GLY 73 H 0.08 -0.10 0.10 -0.55 8.43 7.96 3hskB1 GLY 73 HA2 0.01 0.35 0.89 -0.51 4.01 4.75 3hskB1 GLY 73 HA3 0.00 -0.00 0.41 -0.51 4.01 3.91 3hskB1 ASN 74 H -0.07 0.16 0.18 -0.55 8.53 8.26 3hskB1 ASN 74 HA -0.03 0.18 0.40 -0.75 4.76 4.56 3hskB1 ASN 74 HB2 -0.28 -0.12 0.17 -0.04 2.88 2.62 3hskB1 ASN 74 HB3 -0.45 0.18 -0.04 -0.04 2.79 2.44 3hskB1 ASN 74 HD21 -0.29 -0.03 0.07 -0.04 7.03 6.74 3hskB1 ASN 74 HD22 -0.43 0.32 0.19 -0.04 7.74 7.77 3hskB1 PHE 75 H 0.05 -0.07 -0.19 -0.55 8.34 7.58 3hskB1 PHE 75 HA 0.11 0.09 0.43 -0.75 4.62 4.49 3hskB1 PHE 75 HB2 0.01 -0.17 0.15 -0.04 3.15 3.09 3hskB1 PHE 75 HB3 0.02 0.09 -0.10 -0.04 3.06 3.03 3hskB1 PHE 75 HD2 0.17 0.08 0.02 -0.04 7.28 7.52 3hskB1 PHE 75 HE2 0.06 -0.00 -0.24 -0.04 7.38 7.15 3hskB1 PHE 75 HZ 0.04 -0.06 -0.31 -0.04 7.32 6.96 3hskB1 LEU 76 H 0.08 0.06 -0.45 -0.55 8.37 7.52 3hskB1 LEU 76 HA -0.01 0.10 0.26 -0.75 4.35 3.94 3hskB1 LEU 76 HB2 0.01 0.17 -0.12 -0.04 1.64 1.67 3hskB1 LEU 76 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.58 3hskB1 LEU 76 HG -0.04 -0.37 -0.58 -0.04 1.64 0.61 3hskB1 LEU 76 HD13 -0.03 0.06 -0.06 -0.04 0.93 0.86 3hskB1 LEU 76 HD23 -0.11 0.06 -0.13 -0.04 0.89 0.67 3hskB1 GLU 77 H 0.10 0.11 -0.54 -0.55 8.60 7.72 3hskB1 GLU 77 HA 0.02 0.25 0.78 -0.75 4.29 4.58 3hskB1 GLU 77 HB2 0.02 -0.03 0.03 -0.04 2.09 2.07 3hskB1 GLU 77 HB3 0.04 0.01 0.01 -0.04 1.99 2.01 3hskB1 GLU 77 HG2 0.09 0.06 -0.03 -0.04 2.34 2.42 3hskB1 GLU 77 HG3 0.29 0.07 0.04 -0.04 2.34 2.70 3hskB1 CYS 78 H 0.12 0.23 -0.35 -0.55 8.50 7.96 3hskB1 CYS 78 HA 0.01 -0.02 0.40 -0.75 4.58 4.22 3hskB1 CYS 78 HB2 0.16 0.10 -0.01 -0.04 2.97 3.17 3hskB1 CYS 78 HB3 0.06 0.01 -0.08 -0.04 2.97 2.93 3hskB1 ASP 79 H -0.00 0.38 0.38 -0.55 8.40 8.62 3hskB1 ASP 79 HA -0.01 0.17 0.68 -0.75 4.63 4.71 3hskB1 ASP 79 HB2 0.04 -0.02 0.15 -0.04 2.71 2.84 3hskB1 ASP 79 HB3 0.02 -0.06 0.14 -0.04 2.70 2.77 3hskB1 VAL 80 H -0.04 0.30 0.09 -0.55 8.24 8.05 3hskB1 VAL 80 HA -0.18 0.27 0.55 -0.75 4.13 4.01 3hskB1 VAL 80 HB -0.06 0.13 -0.16 -0.04 2.12 1.99 3hskB1 VAL 80 HG13 -0.29 -0.03 -0.11 -0.04 0.97 0.50 3hskB1 VAL 80 HG23 -0.44 -0.02 -0.12 -0.04 0.95 0.33 3hskB1 VAL 81 H -0.26 0.83 0.24 -0.55 8.24 8.49 3hskB1 VAL 81 HA -0.15 0.07 1.03 -0.75 4.13 4.33 3hskB1 VAL 81 HB -0.14 0.01 -0.00 -0.04 2.12 1.94 3hskB1 VAL 81 HG13 -0.21 -0.05 -0.26 -0.04 0.97 0.40 3hskB1 VAL 81 HG23 0.23 0.02 -0.20 -0.04 0.95 0.96 3hskB1 PHE 82 H -0.29 0.70 0.22 -0.55 8.34 8.42 3hskB1 PHE 82 HA -0.31 0.32 0.89 -0.75 4.62 4.76 3hskB1 PHE 82 HB2 -0.90 -0.05 0.14 -0.04 3.15 2.30 3hskB1 PHE 82 HB3 -1.71 -0.04 0.05 -0.04 3.06 1.31 3hskB1 PHE 82 HD2 -0.29 0.06 0.00 -0.04 7.28 7.02 3hskB1 PHE 82 HE2 -0.21 0.14 -0.15 -0.04 7.38 7.11 3hskB1 PHE 82 HZ -0.45 0.03 -0.12 -0.04 7.32 6.74 3hskB1 SER 83 H -0.05 0.63 0.41 -0.55 8.46 8.89 3hskB1 SER 83 HA -0.09 0.12 1.06 -0.75 4.49 4.82 3hskB1 SER 83 HB2 -0.18 0.15 -0.16 -0.04 3.95 3.72 3hskB1 SER 83 HB3 -0.05 -0.05 0.10 -0.04 3.93 3.89 3hskB1 GLY 84 H 0.03 0.57 0.06 -0.55 8.43 8.53 3hskB1 GLY 84 HA2 0.11 0.12 0.70 -0.51 4.01 4.43 3hskB1 GLY 84 HA3 0.14 -0.01 0.33 -0.51 4.01 3.97 3hskB1 LEU 85 H 0.01 0.05 -0.09 -0.55 8.37 7.79 3hskB1 LEU 85 HA 0.02 0.06 0.60 -0.75 4.35 4.27 3hskB1 LEU 85 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.57 3hskB1 LEU 85 HB3 -0.01 0.06 -0.01 -0.04 1.64 1.65 3hskB1 LEU 85 HG -0.05 -0.08 -0.21 -0.04 1.64 1.25 3hskB1 LEU 85 HD13 -0.11 0.04 -0.07 -0.04 0.93 0.75 3hskB1 LEU 85 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3hskB1 ASP 86 H 0.01 0.12 0.20 -0.55 8.40 8.19 3hskB1 ASP 86 HA 0.01 0.16 0.70 -0.75 4.63 4.74 3hskB1 ASP 86 HB2 0.00 -0.04 0.10 -0.04 2.71 2.73 3hskB1 ASP 86 HB3 0.00 0.12 0.18 -0.04 2.70 2.97 3hskB1 ALA 87 H -0.00 0.24 0.21 -0.55 8.40 8.30 3hskB1 ALA 87 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 3hskB1 ALA 87 HB3 -0.02 0.04 0.15 -0.04 1.41 1.54 3hskB1 ASP 88 H -0.01 0.05 -0.39 -0.55 8.40 7.51 3hskB1 ASP 88 HA -0.02 0.21 0.59 -0.75 4.63 4.66 3hskB1 ASP 88 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 3hskB1 ASP 88 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 3hskB1 VAL 89 H 0.00 0.28 -0.10 -0.55 8.24 7.87 3hskB1 VAL 89 HA 0.00 0.30 0.88 -0.75 4.13 4.56 3hskB1 VAL 89 HB 0.01 0.01 0.11 -0.04 2.12 2.21 3hskB1 VAL 89 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3hskB1 VAL 89 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 3hskB1 ALA 90 H 0.01 0.20 -0.02 -0.55 8.40 8.04 3hskB1 ALA 90 HA -0.00 0.03 0.22 -0.75 4.34 3.84 3hskB1 ALA 90 HB3 0.02 0.01 -0.12 -0.04 1.41 1.29 3hskB1 GLY 91 H 0.03 0.19 -0.20 -0.55 8.43 7.90 3hskB1 GLY 91 HA2 0.31 0.06 0.30 -0.51 4.01 4.17 3hskB1 GLY 91 HA3 0.02 0.13 0.20 -0.51 4.01 3.85 3hskB1 ASP 92 H 0.04 0.12 -0.31 -0.55 8.40 7.71 3hskB1 ASP 92 HA 0.06 0.12 0.38 -0.75 4.63 4.44 3hskB1 ASP 92 HB2 0.02 -0.01 0.07 -0.04 2.71 2.76 3hskB1 ASP 92 HB3 0.03 0.08 0.12 -0.04 2.70 2.88 3hskB1 ILE 93 H 0.03 0.26 -0.11 -0.55 8.25 7.88 3hskB1 ILE 93 HA 0.07 0.13 0.37 -0.75 4.18 4.00 3hskB1 ILE 93 HB -0.05 -0.08 0.08 -0.04 1.89 1.80 3hskB1 ILE 93 HG12 0.02 0.18 0.06 -0.04 1.49 1.71 3hskB1 ILE 93 HG13 0.02 -0.00 0.06 -0.04 1.21 1.24 3hskB1 ILE 93 HG23 -0.09 0.01 -0.16 -0.04 0.93 0.65 3hskB1 ILE 93 HD13 -0.01 -0.06 -0.04 -0.04 0.88 0.73 3hskB1 GLU 94 H 0.00 0.56 -0.03 -0.55 8.60 8.59 3hskB1 GLU 94 HA -0.13 0.01 0.29 -0.75 4.29 3.71 3hskB1 GLU 94 HB2 0.01 0.08 0.00 -0.04 2.09 2.15 3hskB1 GLU 94 HB3 -0.19 0.04 -0.07 -0.04 1.99 1.73 3hskB1 GLU 94 HG2 -0.17 0.00 -0.07 -0.04 2.34 2.06 3hskB1 GLU 94 HG3 -0.08 -0.04 0.04 -0.04 2.34 2.22 3hskB1 LYS 95 H 0.07 0.32 -0.44 -0.55 8.42 7.81 3hskB1 LYS 95 HA -0.05 0.05 0.43 -0.75 4.32 4.00 3hskB1 LYS 95 HB2 0.17 0.24 0.15 -0.04 1.87 2.38 3hskB1 LYS 95 HB3 0.07 0.07 0.07 -0.04 1.79 1.96 3hskB1 LYS 95 HG2 0.10 -0.04 -0.03 -0.04 1.46 1.46 3hskB1 LYS 95 HG3 0.05 0.02 -0.08 -0.04 1.46 1.41 3hskB1 LYS 95 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 3hskB1 LYS 95 HD3 0.13 -0.05 -0.02 -0.04 1.68 1.70 3hskB1 LYS 95 HE2 0.18 -0.04 -0.04 -0.04 2.99 3.06 3hskB1 LYS 95 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 3hskB1 SER 96 H 0.06 0.40 -0.07 -0.55 8.46 8.30 3hskB1 SER 96 HA 0.00 0.04 0.43 -0.75 4.49 4.21 3hskB1 SER 96 HB2 0.12 0.13 0.19 -0.04 3.95 4.35 3hskB1 SER 96 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 3hskB1 PHE 97 H 0.27 0.39 -0.26 -0.55 8.34 8.19 3hskB1 PHE 97 HA -0.10 0.03 0.30 -0.75 4.62 4.10 3hskB1 PHE 97 HB2 -0.14 0.03 0.05 -0.04 3.15 3.04 3hskB1 PHE 97 HB3 -0.15 0.05 -0.17 -0.04 3.06 2.74 3hskB1 PHE 97 HD2 -0.15 0.18 -0.14 -0.04 7.28 7.12 3hskB1 PHE 97 HE2 -0.31 -0.01 -0.34 -0.04 7.38 6.68 3hskB1 PHE 97 HZ -1.40 -0.04 -0.32 -0.04 7.32 5.51 3hskB1 VAL 98 H 0.02 0.49 -0.10 -0.55 8.24 8.10 3hskB1 VAL 98 HA -0.07 0.16 0.43 -0.75 4.13 3.89 3hskB1 VAL 98 HB -0.06 0.06 0.09 -0.04 2.12 2.17 3hskB1 VAL 98 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.57 3hskB1 VAL 98 HG23 -0.13 0.00 -0.15 -0.04 0.95 0.63 3hskB1 GLU 99 H -0.02 0.40 -0.30 -0.55 8.60 8.13 3hskB1 GLU 99 HA -0.01 0.13 0.51 -0.75 4.29 4.17 3hskB1 GLU 99 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 3hskB1 GLU 99 HB3 -0.01 -0.06 0.07 -0.04 1.99 1.95 3hskB1 GLU 99 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 3hskB1 GLU 99 HG3 0.00 0.08 0.01 -0.04 2.34 2.39 3hskB1 ALA 100 H -0.07 0.27 -0.26 -0.55 8.40 7.79 3hskB1 ALA 100 HA -0.07 0.06 0.63 -0.75 4.34 4.20 3hskB1 ALA 100 HB3 -0.17 -0.01 0.11 -0.04 1.41 1.29 3hskB1 GLY 101 H -0.05 0.25 -0.59 -0.55 8.43 7.49 3hskB1 GLY 101 HA2 -0.03 0.21 0.05 -0.51 4.01 3.73 3hskB1 GLY 101 HA3 -0.04 0.11 0.58 -0.51 4.01 4.16 3hskB1 LEU 102 H -0.08 0.39 0.02 -0.55 8.37 8.15 3hskB1 LEU 102 HA -0.10 0.22 0.38 -0.75 4.35 4.08 3hskB1 LEU 102 HB2 0.04 -0.09 -0.16 -0.04 1.64 1.39 3hskB1 LEU 102 HB3 0.02 -0.06 -0.15 -0.04 1.64 1.42 3hskB1 LEU 102 HG -0.10 0.04 -0.24 -0.04 1.64 1.30 3hskB1 LEU 102 HD13 -0.17 -0.07 -0.20 -0.04 0.93 0.46 3hskB1 LEU 102 HD23 -0.02 0.06 -0.16 -0.04 0.89 0.72 3hskB1 ALA 103 H -0.21 0.24 0.03 -0.55 8.40 7.92 3hskB1 ALA 103 HA -1.09 0.08 0.79 -0.75 4.34 3.36 3hskB1 ALA 103 HB3 -0.37 0.05 0.09 -0.04 1.41 1.14 3hskB1 VAL 104 H -0.36 0.83 0.36 -0.55 8.24 8.53 3hskB1 VAL 104 HA -0.20 0.23 0.85 -0.75 4.13 4.26 3hskB1 VAL 104 HB -0.14 0.07 0.17 -0.04 2.12 2.18 3hskB1 VAL 104 HG13 -0.17 -0.05 -0.17 -0.04 0.97 0.54 3hskB1 VAL 104 HG23 -0.11 0.04 -0.24 -0.04 0.95 0.59 3hskB1 VAL 105 H -0.17 0.61 0.29 -0.55 8.24 8.42 3hskB1 VAL 105 HA 0.05 0.33 0.99 -0.75 4.13 4.75 3hskB1 VAL 105 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 3hskB1 VAL 105 HG13 0.24 0.00 -0.10 -0.04 0.97 1.07 3hskB1 VAL 105 HG23 0.04 0.02 -0.23 -0.04 0.95 0.75 3hskB1 SER 106 H 0.07 0.71 0.30 -0.55 8.46 8.99 3hskB1 SER 106 HA 0.05 0.03 0.97 -0.75 4.49 4.79 3hskB1 SER 106 HB2 -0.02 0.04 -0.11 -0.04 3.95 3.81 3hskB1 SER 106 HB3 0.04 0.12 -0.00 -0.04 3.93 4.05 3hskB1 ASN 107 H 0.12 0.54 0.36 -0.55 8.53 9.00 3hskB1 ASN 107 HA 0.09 0.25 0.85 -0.75 4.76 5.20 3hskB1 ASN 107 HB2 0.19 0.07 0.15 -0.04 2.88 3.24 3hskB1 ASN 107 HB3 0.11 -0.06 0.15 -0.04 2.79 2.94 3hskB1 ASN 107 HD21 0.01 -0.07 0.04 -0.04 7.03 6.96 3hskB1 ASN 107 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 3hskB1 ALA 108 H 0.06 -0.03 -0.05 -0.55 8.40 7.84 3hskB1 ALA 108 HA 0.03 0.08 0.48 -0.75 4.34 4.18 3hskB1 ALA 108 HB3 0.04 0.00 -0.01 -0.04 1.41 1.40 3hskB1 LYS 109 H 0.00 0.07 0.18 -0.55 8.42 8.11 3hskB1 LYS 109 HA 0.00 0.22 0.35 -0.75 4.32 4.14 3hskB1 LYS 109 HB2 -0.05 0.06 0.09 -0.04 1.87 1.93 3hskB1 LYS 109 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 3hskB1 LYS 109 HG2 -0.03 -0.16 0.12 -0.04 1.46 1.35 3hskB1 LYS 109 HG3 -0.06 0.08 -0.15 -0.04 1.46 1.28 3hskB1 LYS 109 HD2 -0.06 0.05 0.01 -0.04 1.69 1.65 3hskB1 LYS 109 HD3 -0.04 -0.03 0.05 -0.04 1.68 1.62 3hskB1 LYS 109 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.92 3hskB1 LYS 109 HE3 -0.04 -0.09 0.00 -0.04 2.99 2.82 3hskB1 ASN 110 H 0.00 -0.04 -0.32 -0.55 8.53 7.63 3hskB1 ASN 110 HA -0.15 0.08 0.12 -0.75 4.76 4.07 3hskB1 ASN 110 HB2 0.04 0.02 -0.08 -0.04 2.88 2.82 3hskB1 ASN 110 HB3 -0.32 0.10 -0.02 -0.04 2.79 2.51 3hskB1 ASN 110 HD21 -0.03 0.61 0.22 -0.04 7.03 7.78 3hskB1 ASN 110 HD22 -0.09 0.07 0.05 -0.04 7.74 7.72 3hskB1 TYR 111 H 0.16 0.12 -0.30 -0.55 8.29 7.71 3hskB1 TYR 111 HA -0.01 0.22 0.82 -0.75 4.56 4.84 3hskB1 TYR 111 HB2 0.02 -0.00 -0.09 -0.04 3.06 2.94 3hskB1 TYR 111 HB3 0.03 0.09 0.05 -0.04 2.98 3.10 3hskB1 TYR 111 HD2 0.01 -0.05 -0.11 -0.04 7.15 6.96 3hskB1 TYR 111 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.73 3hskB1 ARG 112 H 0.01 0.38 -0.20 -0.55 8.46 8.10 3hskB1 ARG 112 HA 0.08 0.11 0.17 -0.75 4.34 3.94 3hskB1 ARG 112 HB2 -0.05 0.03 0.06 -0.04 1.90 1.90 3hskB1 ARG 112 HB3 0.06 0.01 -0.06 -0.04 1.80 1.76 3hskB1 ARG 112 HG2 0.06 0.02 -0.11 -0.04 1.67 1.60 3hskB1 ARG 112 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.61 3hskB1 ARG 112 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.13 3hskB1 ARG 112 HD3 0.05 -0.03 -0.07 -0.04 3.22 3.13 3hskB1 ARG 113 H -0.12 0.06 -0.25 -0.55 8.46 7.60 3hskB1 ARG 113 HA -0.01 0.20 0.52 -0.75 4.34 4.29 3hskB1 ARG 113 HB2 -0.31 -0.02 -0.00 -0.04 1.90 1.53 3hskB1 ARG 113 HB3 -0.38 0.02 0.06 -0.04 1.80 1.46 3hskB1 ARG 113 HG2 -2.55 0.06 -0.06 -0.04 1.67 -0.92 3hskB1 ARG 113 HG3 -0.72 -0.09 -0.13 -0.04 1.67 0.70 3hskB1 ARG 113 HD2 -0.49 -0.00 -0.03 -0.04 3.22 2.65 3hskB1 ARG 113 HD3 -0.98 0.03 -0.03 -0.04 3.22 2.20 3hskB1 GLU 114 H 0.06 0.24 -0.39 -0.55 8.60 7.97 3hskB1 GLU 114 HA 0.09 -0.01 0.43 -0.75 4.29 4.04 3hskB1 GLU 114 HB2 0.17 0.15 0.13 -0.04 2.09 2.51 3hskB1 GLU 114 HB3 0.15 -0.08 0.06 -0.04 1.99 2.08 3hskB1 GLU 114 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 3hskB1 GLU 114 HG3 0.28 -0.02 0.06 -0.04 2.34 2.62 3hskB1 LYS 115 H 0.13 0.09 0.22 -0.55 8.42 8.30 3hskB1 LYS 115 HA 0.23 0.19 0.31 -0.75 4.32 4.29 3hskB1 LYS 115 HB2 0.10 -0.04 0.13 -0.04 1.87 2.01 3hskB1 LYS 115 HB3 0.10 -0.01 0.11 -0.04 1.79 1.95 3hskB1 LYS 115 HG2 0.13 0.10 0.11 -0.04 1.46 1.75 3hskB1 LYS 115 HG3 0.12 -0.01 0.15 -0.04 1.46 1.68 3hskB1 LYS 115 HD2 0.06 -0.00 0.03 -0.04 1.69 1.74 3hskB1 LYS 115 HD3 0.07 -0.00 0.04 -0.04 1.68 1.75 3hskB1 LYS 115 HE2 0.07 -0.02 0.07 -0.04 2.99 3.06 3hskB1 LYS 115 HE3 0.06 0.00 0.04 -0.04 2.99 3.05 3hskB1 ASP 116 H 0.16 -0.04 -0.30 -0.55 8.40 7.68 3hskB1 ASP 116 HA 0.10 0.23 0.85 -0.75 4.63 5.06 3hskB1 ASP 116 HB2 0.07 0.09 0.13 -0.04 2.71 2.96 3hskB1 ASP 116 HB3 0.06 -0.02 0.05 -0.04 2.70 2.75 3hskB1 VAL 117 H 0.25 0.26 -0.29 -0.55 8.24 7.91 3hskB1 VAL 117 HA 0.20 0.22 0.71 -0.75 4.13 4.51 3hskB1 VAL 117 HB 0.16 0.12 0.10 -0.04 2.12 2.46 3hskB1 VAL 117 HG13 0.12 0.01 -0.29 -0.04 0.97 0.77 3hskB1 VAL 117 HG23 0.16 -0.06 -0.05 -0.04 0.95 0.96 3hskB1 PRO 118 HA -0.80 0.08 0.44 -0.51 4.44 3.65 3hskB1 PRO 118 HB2 0.08 -0.11 -0.00 -0.04 2.28 2.21 3hskB1 PRO 118 HB3 0.14 0.03 -0.21 -0.04 2.02 1.93 3hskB1 PRO 118 HG2 0.15 -0.04 0.12 -0.04 2.03 2.21 3hskB1 PRO 118 HG3 0.47 0.13 0.06 -0.04 2.03 2.65 3hskB1 PRO 118 HD2 0.15 0.23 0.39 -0.04 3.68 4.41 3hskB1 PRO 118 HD3 0.27 0.40 0.40 -0.04 3.65 4.67 3hskB1 LEU 119 H -0.30 0.25 0.09 -0.55 8.37 7.87 3hskB1 LEU 119 HA 0.02 0.13 0.78 -0.75 4.35 4.53 3hskB1 LEU 119 HB2 0.04 0.19 0.02 -0.04 1.64 1.85 3hskB1 LEU 119 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 3hskB1 LEU 119 HG 0.06 -0.07 -0.26 -0.04 1.64 1.33 3hskB1 LEU 119 HD13 0.06 -0.01 -0.28 -0.04 0.93 0.66 3hskB1 LEU 119 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 3hskB1 VAL 120 H 0.04 0.67 0.13 -0.55 8.24 8.53 3hskB1 VAL 120 HA -0.01 0.22 0.76 -0.75 4.13 4.35 3hskB1 VAL 120 HB 0.06 0.04 -0.04 -0.04 2.12 2.13 3hskB1 VAL 120 HG13 0.04 -0.01 -0.40 -0.04 0.97 0.57 3hskB1 VAL 120 HG23 0.06 0.03 -0.35 -0.04 0.95 0.65 3hskB1 VAL 121 H -0.01 0.28 0.07 -0.55 8.24 8.03 3hskB1 VAL 121 HA 0.02 0.21 0.64 -0.75 4.13 4.25 3hskB1 VAL 121 HB -0.00 0.02 0.15 -0.04 2.12 2.25 3hskB1 VAL 121 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 3hskB1 VAL 121 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3hskB1 PRO 122 HA 0.04 0.05 0.08 -0.51 4.44 4.10 3hskB1 PRO 122 HB2 0.05 0.04 -0.12 -0.04 2.28 2.22 3hskB1 PRO 122 HB3 0.06 0.05 -0.06 -0.04 2.02 2.03 3hskB1 PRO 122 HG2 0.03 0.08 0.01 -0.04 2.03 2.11 3hskB1 PRO 122 HG3 0.05 0.28 0.07 -0.04 2.03 2.39 3hskB1 PRO 122 HD2 0.03 0.10 0.10 -0.04 3.68 3.87 3hskB1 PRO 122 HD3 0.04 0.27 -0.14 -0.04 3.65 3.79 3hskB1 ILE 123 H 0.04 0.10 -0.41 -0.55 8.25 7.43 3hskB1 ILE 123 HA 0.06 0.09 0.82 -0.75 4.18 4.40 3hskB1 ILE 123 HB 0.11 0.04 0.15 -0.04 1.89 2.15 3hskB1 ILE 123 HG12 0.05 -0.06 -0.09 -0.04 1.49 1.35 3hskB1 ILE 123 HG13 0.08 0.06 -0.26 -0.04 1.21 1.05 3hskB1 ILE 123 HG23 0.04 0.00 -0.06 -0.04 0.93 0.87 3hskB1 ILE 123 HD13 0.10 0.02 -0.04 -0.04 0.88 0.91 3hskB1 VAL 124 H 0.04 0.53 -0.16 -0.55 8.24 8.10 3hskB1 VAL 124 HA 0.09 0.22 0.98 -0.75 4.13 4.66 3hskB1 VAL 124 HB -0.00 -0.07 0.10 -0.04 2.12 2.10 3hskB1 VAL 124 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3hskB1 VAL 124 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.60 3hskB1 ASN 125 H -0.03 0.32 0.11 -0.55 8.53 8.38 3hskB1 ASN 125 HA -0.09 0.25 0.96 -0.75 4.76 5.13 3hskB1 ASN 125 HB2 -0.72 0.01 0.17 -0.04 2.88 2.30 3hskB1 ASN 125 HB3 -0.27 0.22 -0.00 -0.04 2.79 2.69 3hskB1 ASN 125 HD21 -0.08 0.60 0.33 -0.04 7.03 7.83 3hskB1 ASN 125 HD22 -0.55 0.14 0.14 -0.04 7.74 7.42 3hskB1 PRO 126 HA 0.05 0.08 0.48 -0.51 4.44 4.54 3hskB1 PRO 126 HB2 0.05 0.06 -0.04 -0.04 2.28 2.31 3hskB1 PRO 126 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 3hskB1 PRO 126 HG2 0.04 0.05 -0.04 -0.04 2.03 2.04 3hskB1 PRO 126 HG3 0.04 -0.03 -0.03 -0.04 2.03 1.98 3hskB1 PRO 126 HD2 0.03 0.28 -0.15 -0.04 3.68 3.80 3hskB1 PRO 126 HD3 0.04 0.09 -0.38 -0.04 3.65 3.35 3hskB1 GLU 127 H 0.05 0.20 -0.24 -0.55 8.60 8.06 3hskB1 GLU 127 HA 0.08 0.08 0.36 -0.75 4.29 4.06 3hskB1 GLU 127 HB2 0.10 0.03 0.06 -0.04 2.09 2.25 3hskB1 GLU 127 HB3 0.07 0.02 0.06 -0.04 1.99 2.09 3hskB1 GLU 127 HG2 0.19 0.03 -0.23 -0.04 2.34 2.29 3hskB1 GLU 127 HG3 0.14 0.06 -0.08 -0.04 2.34 2.41 3hskB1 HIS 128 H 0.19 0.31 -0.62 -0.55 8.41 7.75 3hskB1 HIS 128 HA 0.26 0.12 0.51 -0.75 4.63 4.77 3hskB1 HIS 128 HB2 0.06 0.18 0.02 -0.04 3.26 3.49 3hskB1 HIS 128 HB3 0.13 -0.07 -0.04 -0.04 3.20 3.17 3hskB1 HIS 128 HD2 0.14 -0.13 -0.28 -0.04 6.97 6.66 3hskB1 HIS 128 HE1 0.04 0.28 -0.12 -0.04 7.75 7.89 3hskB1 ILE 129 H 0.16 0.48 -0.25 -0.55 8.25 8.09 3hskB1 ILE 129 HA 0.11 0.05 0.52 -0.75 4.18 4.10 3hskB1 ILE 129 HB 0.07 0.24 0.11 -0.04 1.89 2.27 3hskB1 ILE 129 HG12 0.08 -0.02 0.00 -0.04 1.49 1.51 3hskB1 ILE 129 HG13 0.10 -0.05 -0.01 -0.04 1.21 1.21 3hskB1 ILE 129 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 3hskB1 ILE 129 HD13 0.08 -0.01 0.01 -0.04 0.88 0.92 3hskB1 ASP 130 H 0.09 0.31 -0.48 -0.55 8.40 7.77 3hskB1 ASP 130 HA 0.00 0.00 0.35 -0.75 4.63 4.23 3hskB1 ASP 130 HB2 0.04 0.21 0.07 -0.04 2.71 2.98 3hskB1 ASP 130 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 3hskB1 VAL 131 H 0.04 0.33 -0.53 -0.55 8.24 7.53 3hskB1 VAL 131 HA -0.10 0.21 0.51 -0.75 4.13 3.99 3hskB1 VAL 131 HB 0.04 0.10 0.06 -0.04 2.12 2.27 3hskB1 VAL 131 HG13 -0.22 0.00 -0.20 -0.04 0.97 0.51 3hskB1 VAL 131 HG23 -0.58 -0.01 -0.19 -0.04 0.95 0.13 3hskB1 VAL 132 H 0.00 0.19 -0.04 -0.55 8.24 7.85 3hskB1 VAL 132 HA -0.12 0.06 0.53 -0.75 4.13 3.85 3hskB1 VAL 132 HB -0.16 0.09 0.19 -0.04 2.12 2.20 3hskB1 VAL 132 HG13 -0.98 -0.01 -0.18 -0.04 0.97 -0.25 3hskB1 VAL 132 HG23 -0.04 0.00 0.06 -0.04 0.95 0.93 3hskB1 GLU 133 H -0.09 0.55 -0.10 -0.55 8.60 8.40 3hskB1 GLU 133 HA -0.12 0.03 0.33 -0.75 4.29 3.79 3hskB1 GLU 133 HB2 -0.05 -0.01 0.00 -0.04 2.09 1.99 3hskB1 GLU 133 HB3 -0.03 0.06 0.15 -0.04 1.99 2.12 3hskB1 GLU 133 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.05 3hskB1 GLU 133 HG3 -0.03 0.04 -0.01 -0.04 2.34 2.30 3hskB1 ASN 134 H -0.05 0.71 -0.07 -0.55 8.53 8.58 3hskB1 ASN 134 HA -0.03 -0.02 0.45 -0.75 4.76 4.41 3hskB1 ASN 134 HB2 -0.05 0.20 0.22 -0.04 2.88 3.22 3hskB1 ASN 134 HB3 -0.04 -0.05 0.06 -0.04 2.79 2.72 3hskB1 ASN 134 HD21 -0.02 -0.12 0.02 -0.04 7.03 6.86 3hskB1 ASN 134 HD22 -0.04 0.13 0.01 -0.04 7.74 7.79 3hskB1 LYS 135 H -0.06 0.48 -0.24 -0.55 8.42 8.05 3hskB1 LYS 135 HA -0.02 -0.01 0.59 -0.75 4.32 4.13 3hskB1 LYS 135 HB2 -0.03 0.13 0.20 -0.04 1.87 2.12 3hskB1 LYS 135 HB3 -0.04 0.12 0.20 -0.04 1.79 2.02 3hskB1 LYS 135 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.35 3hskB1 LYS 135 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 3hskB1 LYS 135 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 3hskB1 LYS 135 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 3hskB1 LYS 135 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 3hskB1 LYS 135 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.95 3hskB1 VAL 136 H -0.07 0.68 -0.01 -0.55 8.24 8.29 3hskB1 VAL 136 HA 0.03 -0.00 0.53 -0.75 4.13 3.93 3hskB1 VAL 136 HB -0.06 0.12 0.19 -0.04 2.12 2.33 3hskB1 VAL 136 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 3hskB1 VAL 136 HG23 -0.07 0.02 0.02 -0.04 0.95 0.88 3hskB1 LYS 137 H -0.02 0.73 -0.00 -0.55 8.42 8.57 3hskB1 LYS 137 HA -0.00 0.02 0.46 -0.75 4.32 4.04 3hskB1 LYS 137 HB2 -0.02 0.17 0.13 -0.04 1.87 2.11 3hskB1 LYS 137 HB3 -0.01 0.11 0.11 -0.04 1.79 1.96 3hskB1 LYS 137 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.34 3hskB1 LYS 137 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 3hskB1 LYS 137 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 3hskB1 LYS 137 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3hskB1 LYS 137 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 3hskB1 LYS 137 HE3 -0.01 0.06 -0.11 -0.04 2.99 2.89 3hskB1 GLN 138 H -0.01 0.49 -0.29 -0.55 8.47 8.11 3hskB1 GLN 138 HA -0.00 -0.02 0.49 -0.75 4.36 4.08 3hskB1 ALA 139 H 0.01 0.51 -0.10 -0.55 8.40 8.27 3hskB1 ALA 139 HA 0.01 -0.04 0.52 -0.75 4.34 4.08 3hskB1 ALA 139 HB3 0.03 0.04 0.16 -0.04 1.41 1.60 3hskB1 VAL 140 H 0.01 0.49 -0.23 -0.55 8.24 7.96 3hskB1 VAL 140 HA 0.01 0.00 0.30 -0.75 4.13 3.69 3hskB1 VAL 140 HB 0.01 0.10 0.13 -0.04 2.12 2.32 3hskB1 VAL 140 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3hskB1 VAL 140 HG23 0.02 0.04 -0.12 -0.04 0.95 0.84 3hskB1 SER 141 H 0.00 0.44 -0.13 -0.55 8.46 8.23 3hskB1 SER 141 HA 0.00 0.02 0.44 -0.75 4.49 4.20 3hskB1 SER 141 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 3hskB1 SER 141 HB3 0.00 0.09 0.13 -0.04 3.93 4.10 3hskB1 LYS 142 H 0.01 0.33 -0.26 -0.55 8.42 7.94 3hskB1 LYS 142 HA 0.00 0.02 0.47 -0.75 4.32 4.06 3hskB1 LYS 142 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 3hskB1 LYS 142 HB3 0.01 0.04 0.24 -0.04 1.79 2.04 3hskB1 LYS 142 HG2 0.01 0.03 -0.25 -0.04 1.46 1.21 3hskB1 LYS 142 HG3 0.00 -0.07 -0.01 -0.04 1.46 1.34 3hskB1 LYS 142 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3hskB1 LYS 142 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3hskB1 LYS 142 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3hskB1 LYS 142 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3hskB1 GLY 143 H 0.01 0.71 0.15 -0.55 8.43 8.74 3hskB1 GLY 143 HA2 0.01 0.08 0.62 -0.51 4.01 4.21 3hskB1 GLY 143 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 3hskB1 GLY 144 H 0.01 0.31 0.06 -0.55 8.43 8.26 3hskB1 GLY 144 HA2 0.01 0.12 0.40 -0.51 4.01 4.02 3hskB1 GLY 144 HA3 0.01 0.07 0.71 -0.51 4.01 4.28 3hskB1 LYS 145 H 0.01 0.11 -0.39 -0.55 8.42 7.60 3hskB1 LYS 145 HA 0.02 0.15 0.86 -0.75 4.32 4.59 3hskB1 LYS 145 HB2 0.01 0.03 -0.09 -0.04 1.87 1.78 3hskB1 LYS 145 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 3hskB1 LYS 145 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 3hskB1 LYS 145 HG3 0.01 0.00 -0.22 -0.04 1.46 1.20 3hskB1 LYS 145 HD2 0.01 0.08 -0.16 -0.04 1.69 1.58 3hskB1 LYS 145 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3hskB1 LYS 145 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 3hskB1 LYS 145 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3hskB1 LYS 146 H 0.03 0.10 0.13 -0.55 8.42 8.12 3hskB1 LYS 146 HA 0.06 0.11 0.57 -0.75 4.32 4.31 3hskB1 LYS 146 HB2 0.06 0.02 0.13 -0.04 1.87 2.03 3hskB1 LYS 146 HB3 0.14 -0.04 0.06 -0.04 1.79 1.91 3hskB1 LYS 146 HG2 0.09 0.02 0.05 -0.04 1.46 1.57 3hskB1 LYS 146 HG3 0.05 -0.05 0.04 -0.04 1.46 1.45 3hskB1 LYS 146 HD2 0.06 -0.04 0.05 -0.04 1.69 1.72 3hskB1 LYS 146 HD3 0.13 0.17 0.07 -0.04 1.68 2.01 3hskB1 LYS 146 HE2 0.06 0.12 -0.02 -0.04 2.99 3.11 3hskB1 LYS 146 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 3hskB1 PRO 147 HA 0.04 0.10 0.37 -0.51 4.44 4.44 3hskB1 PRO 147 HB2 0.08 0.08 0.01 -0.04 2.28 2.40 3hskB1 PRO 147 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 3hskB1 PRO 147 HG2 0.18 0.06 -0.03 -0.04 2.03 2.21 3hskB1 PRO 147 HG3 0.07 0.03 -0.05 -0.04 2.03 2.04 3hskB1 PRO 147 HD2 0.18 0.06 0.18 -0.04 3.68 4.05 3hskB1 PRO 147 HD3 0.07 0.15 0.30 -0.04 3.65 4.14 3hskB1 GLY 148 H 0.15 0.01 -0.22 -0.55 8.43 7.82 3hskB1 GLY 148 HA2 -0.18 0.07 -0.01 -0.51 4.01 3.38 3hskB1 GLY 148 HA3 -0.04 0.26 0.67 -0.51 4.01 4.40 3hskB1 PHE 149 H -0.45 0.47 0.26 -0.55 8.34 8.06 3hskB1 PHE 149 HA -0.02 0.09 0.65 -0.75 4.62 4.58 3hskB1 PHE 149 HB2 0.02 0.01 0.04 -0.04 3.15 3.17 3hskB1 PHE 149 HB3 0.01 0.15 -0.20 -0.04 3.06 2.99 3hskB1 PHE 149 HD2 0.01 -0.02 -0.36 -0.04 7.28 6.87 3hskB1 PHE 149 HE2 0.01 0.03 -0.12 -0.04 7.38 7.26 3hskB1 PHE 149 HZ 0.01 0.23 -0.14 -0.04 7.32 7.38 3hskB1 ILE 150 H 0.15 0.24 0.17 -0.55 8.25 8.26 3hskB1 ILE 150 HA 0.02 0.32 0.97 -0.75 4.18 4.73 3hskB1 ILE 150 HB -0.06 0.00 0.03 -0.04 1.89 1.83 3hskB1 ILE 150 HG12 -0.17 -0.02 -0.07 -0.04 1.49 1.20 3hskB1 ILE 150 HG13 -0.18 0.04 -0.30 -0.04 1.21 0.72 3hskB1 ILE 150 HG23 -0.01 -0.05 -0.32 -0.04 0.93 0.51 3hskB1 ILE 150 HD13 -0.67 -0.03 -0.18 -0.04 0.88 -0.04 3hskB1 ILE 151 H 0.12 0.66 0.33 -0.55 8.25 8.80 3hskB1 ILE 151 HA 0.11 0.27 0.72 -0.75 4.18 4.52 3hskB1 ILE 151 HB 0.15 -0.04 0.13 -0.04 1.89 2.09 3hskB1 ILE 151 HG12 0.10 -0.05 -0.00 -0.04 1.49 1.50 3hskB1 ILE 151 HG13 0.13 0.15 0.10 -0.04 1.21 1.55 3hskB1 ILE 151 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.80 3hskB1 ILE 151 HD13 0.22 -0.01 -0.17 -0.04 0.88 0.88 3hskB1 CYS 152 H 0.07 0.69 0.14 -0.55 8.50 8.86 3hskB1 CYS 152 HA 0.08 0.11 0.92 -0.75 4.58 4.94 3hskB1 CYS 152 HB2 0.07 0.13 -0.00 -0.04 2.97 3.12 3hskB1 CYS 152 HB3 0.07 0.01 -0.09 -0.04 2.97 2.92 3hskB1 ILE 153 H 0.09 0.74 0.37 -0.55 8.25 8.89 3hskB1 ILE 153 HA 0.07 0.26 0.84 -0.75 4.18 4.59 3hskB1 ILE 153 HB 0.09 -0.14 0.07 -0.04 1.89 1.88 3hskB1 ILE 153 HG12 0.13 0.05 -0.20 -0.04 1.49 1.44 3hskB1 ILE 153 HG13 0.14 0.03 -0.23 -0.04 1.21 1.11 3hskB1 ILE 153 HG23 0.04 0.06 -0.10 -0.04 0.93 0.89 3hskB1 ILE 153 HD13 0.28 -0.01 -0.22 -0.04 0.88 0.89 3hskB1 SER 154 H 0.04 0.34 0.04 -0.55 8.46 8.34 3hskB1 SER 154 HA 0.04 0.05 0.59 -0.75 4.49 4.42 3hskB1 SER 154 HB2 0.03 0.07 -0.08 -0.04 3.95 3.93 3hskB1 SER 154 HB3 0.03 -0.06 -0.12 -0.04 3.93 3.74 3hskB1 ASN 155 H 0.03 0.09 0.12 -0.55 8.53 8.22 3hskB1 ASN 155 HA 0.01 0.13 0.49 -0.75 4.76 4.63 3hskB1 ASN 155 HB2 0.01 -0.04 0.09 -0.04 2.88 2.90 3hskB1 ASN 155 HB3 0.01 -0.09 0.13 -0.04 2.79 2.80 3hskB1 ASN 155 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 3hskB1 ASN 155 HD22 -0.00 -0.04 0.03 -0.04 7.74 7.68 3hskB1 CYS 156 H 0.03 0.12 0.17 -0.55 8.50 8.26 3hskB1 CYS 156 HA 0.02 0.00 0.22 -0.75 4.58 4.06 3hskB1 CYS 156 HB2 0.00 0.00 0.16 -0.04 2.97 3.10 3hskB1 CYS 156 HB3 0.17 -0.01 0.04 -0.04 2.97 3.12 3hskB1 SER 157 H 0.06 0.06 -0.32 -0.55 8.46 7.70 3hskB1 SER 157 HA 0.07 0.11 0.31 -0.75 4.49 4.23 3hskB1 SER 157 HB2 -0.07 -0.02 0.01 -0.04 3.95 3.82 3hskB1 SER 157 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 3hskB1 THR 158 H 0.02 0.10 -0.23 -0.55 8.28 7.62 3hskB1 THR 158 HA 0.01 0.13 0.46 -0.75 4.39 4.23 3hskB1 THR 158 HB 0.03 0.05 -0.05 -0.04 4.32 4.30 3hskB1 THR 158 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 3hskB1 ALA 159 H 0.02 0.38 -0.26 -0.55 8.40 8.00 3hskB1 ALA 159 HA 0.02 0.04 0.28 -0.75 4.34 3.93 3hskB1 ALA 159 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3hskB1 GLY 160 H 0.02 0.38 -0.34 -0.55 8.43 7.95 3hskB1 GLY 160 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 3hskB1 GLY 160 HA3 0.01 -0.01 0.17 -0.51 4.01 3.67 3hskB1 LEU 161 H 0.01 0.29 -0.28 -0.55 8.37 7.83 3hskB1 LEU 161 HA -0.01 0.03 0.31 -0.75 4.35 3.93 3hskB1 LEU 161 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.55 3hskB1 LEU 161 HB3 -0.00 0.09 0.12 -0.04 1.64 1.80 3hskB1 LEU 161 HG -0.02 0.04 -0.33 -0.04 1.64 1.29 3hskB1 LEU 161 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3hskB1 LEU 161 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 3hskB1 VAL 162 H -0.00 0.43 -0.21 -0.55 8.24 7.91 3hskB1 VAL 162 HA -0.02 0.06 0.19 -0.75 4.13 3.61 3hskB1 VAL 162 HB -0.01 0.01 0.00 -0.04 2.12 2.08 3hskB1 VAL 162 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 3hskB1 VAL 162 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 3hskB1 ALA 163 H 0.01 0.39 -0.35 -0.55 8.40 7.90 3hskB1 ALA 163 HA 0.02 -0.02 0.27 -0.75 4.34 3.86 3hskB1 ALA 163 HB3 0.05 0.02 -0.03 -0.04 1.41 1.41 3hskB1 PRO 164 HA -0.04 0.11 0.46 -0.51 4.44 4.46 3hskB1 PRO 164 HB2 -0.01 -0.00 -0.11 -0.04 2.28 2.12 3hskB1 PRO 164 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 3hskB1 PRO 164 HG2 -0.02 0.10 -0.09 -0.04 2.03 1.98 3hskB1 PRO 164 HG3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 3hskB1 PRO 164 HD2 -0.01 0.26 -0.36 -0.04 3.68 3.53 3hskB1 PRO 164 HD3 0.01 0.07 0.00 -0.04 3.65 3.69 3hskB1 LEU 165 H -0.04 0.28 -0.54 -0.55 8.37 7.52 3hskB1 LEU 165 HA -0.01 0.03 0.39 -0.75 4.35 4.00 3hskB1 LEU 165 HB2 -0.03 0.13 0.03 -0.04 1.64 1.72 3hskB1 LEU 165 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 3hskB1 LEU 165 HG -0.03 0.29 -0.01 -0.04 1.64 1.85 3hskB1 LEU 165 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.67 3hskB1 LEU 165 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 3hskB1 LYS 166 H -0.10 0.42 -0.14 -0.55 8.42 8.04 3hskB1 LYS 166 HA -0.08 0.02 0.34 -0.75 4.32 3.85 3hskB1 LYS 166 HB2 -0.08 -0.03 0.11 -0.04 1.87 1.83 3hskB1 LYS 166 HB3 -0.25 0.15 0.17 -0.04 1.79 1.81 3hskB1 LYS 166 HG2 0.02 0.05 0.12 -0.04 1.46 1.61 3hskB1 LYS 166 HG3 -0.17 -0.05 -0.23 -0.04 1.46 0.96 3hskB1 LYS 166 HD2 -0.04 -0.08 0.06 -0.04 1.69 1.58 3hskB1 LYS 166 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 3hskB1 LYS 166 HE2 0.06 0.01 0.09 -0.04 2.99 3.11 3hskB1 LYS 166 HE3 0.02 -0.08 0.01 -0.04 2.99 2.91 3hskB1 PRO 167 HA -0.27 0.05 0.46 -0.51 4.44 4.17 3hskB1 PRO 167 HB2 -0.15 0.06 -0.16 -0.04 2.28 1.99 3hskB1 PRO 167 HB3 -0.53 -0.00 0.07 -0.04 2.02 1.52 3hskB1 PRO 167 HG2 -0.19 0.13 -0.02 -0.04 2.03 1.91 3hskB1 PRO 167 HG3 -0.47 0.03 0.04 -0.04 2.03 1.59 3hskB1 PRO 167 HD2 -0.29 0.04 -0.34 -0.04 3.68 3.05 3hskB1 PRO 167 HD3 -1.01 0.14 0.10 -0.04 3.65 2.84 3hskB1 LEU 168 H -0.05 0.30 -0.42 -0.55 8.37 7.65 3hskB1 LEU 168 HA 0.16 -0.02 0.33 -0.75 4.35 4.07 3hskB1 LEU 168 HB2 0.15 0.14 0.11 -0.04 1.64 2.00 3hskB1 LEU 168 HB3 0.54 -0.05 -0.06 -0.04 1.64 2.03 3hskB1 LEU 168 HG 0.06 0.25 0.04 -0.04 1.64 1.95 3hskB1 LEU 168 HD13 0.08 -0.04 -0.12 -0.04 0.93 0.81 3hskB1 LEU 168 HD23 0.26 -0.02 -0.06 -0.04 0.89 1.03 3hskB1 VAL 169 H 0.05 0.65 -0.10 -0.55 8.24 8.29 3hskB1 VAL 169 HA 0.19 0.31 0.28 -0.75 4.13 4.14 3hskB1 VAL 169 HB 0.02 0.09 0.06 -0.04 2.12 2.25 3hskB1 VAL 169 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 3hskB1 VAL 169 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 3hskB1 GLU 170 H -0.05 0.52 -0.14 -0.55 8.60 8.39 3hskB1 GLU 170 HA -0.03 -0.00 0.44 -0.75 4.29 3.95 3hskB1 GLU 170 HB2 -0.07 0.11 0.18 -0.04 2.09 2.27 3hskB1 GLU 170 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 3hskB1 GLU 170 HG2 0.00 -0.05 0.04 -0.04 2.34 2.30 3hskB1 GLU 170 HG3 -0.03 0.17 0.05 -0.04 2.34 2.49 3hskB1 LYS 171 H -0.21 0.46 -0.21 -0.55 8.42 7.91 3hskB1 LYS 171 HA -0.27 0.05 0.49 -0.75 4.32 3.83 3hskB1 LYS 171 HB2 -0.42 0.02 0.08 -0.04 1.87 1.52 3hskB1 LYS 171 HB3 -1.21 0.03 0.10 -0.04 1.79 0.68 3hskB1 LYS 171 HG2 -1.15 -0.03 -0.12 -0.04 1.46 0.13 3hskB1 LYS 171 HG3 -0.40 -0.03 0.04 -0.04 1.46 1.03 3hskB1 LYS 171 HD2 -0.29 0.02 -0.01 -0.04 1.69 1.37 3hskB1 LYS 171 HD3 -0.67 -0.01 -0.04 -0.04 1.68 0.93 3hskB1 LYS 171 HE2 -0.12 -0.05 -0.03 -0.04 2.99 2.75 3hskB1 LYS 171 HE3 -0.14 -0.00 -0.01 -0.04 2.99 2.79 3hskB1 PHE 172 H -0.18 0.77 0.10 -0.55 8.34 8.48 3hskB1 PHE 172 HA -0.18 0.12 0.75 -0.75 4.62 4.56 3hskB1 PHE 172 HB2 -0.80 0.09 0.04 -0.04 3.15 2.44 3hskB1 PHE 172 HB3 -0.78 -0.05 0.15 -0.04 3.06 2.34 3hskB1 PHE 172 HD2 -0.17 0.07 -0.01 -0.04 7.28 7.13 3hskB1 PHE 172 HE2 -0.09 -0.05 -0.08 -0.04 7.38 7.13 3hskB1 PHE 172 HZ -0.09 0.02 -0.30 -0.04 7.32 6.91 3hskB1 GLY 173 H 0.01 0.31 -0.23 -0.55 8.43 7.98 3hskB1 GLY 173 HA2 0.05 0.07 0.35 -0.51 4.01 3.97 3hskB1 GLY 173 HA3 0.07 0.01 0.54 -0.51 4.01 4.12 3hskB1 PRO 174 HA 0.09 0.05 0.34 -0.51 4.44 4.41 3hskB1 PRO 174 HB2 0.06 -0.05 -0.01 -0.04 2.28 2.24 3hskB1 PRO 174 HB3 0.04 0.09 0.07 -0.04 2.02 2.18 3hskB1 PRO 174 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 3hskB1 PRO 174 HG3 0.04 0.09 0.09 -0.04 2.03 2.21 3hskB1 PRO 174 HD2 0.07 0.05 0.20 -0.04 3.68 3.97 3hskB1 PRO 174 HD3 0.06 0.15 0.23 -0.04 3.65 4.04 3hskB1 ILE 175 H 0.04 0.21 0.17 -0.55 8.25 8.11 3hskB1 ILE 175 HA -0.03 0.11 1.00 -0.75 4.18 4.51 3hskB1 ILE 175 HB -0.04 -0.02 0.13 -0.04 1.89 1.92 3hskB1 ILE 175 HG12 -0.58 -0.02 -0.16 -0.04 1.49 0.69 3hskB1 ILE 175 HG13 0.06 0.10 -0.20 -0.04 1.21 1.12 3hskB1 ILE 175 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.64 3hskB1 ILE 175 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.64 3hskB1 ASP 176 H -0.02 0.29 0.16 -0.55 8.40 8.29 3hskB1 ASP 176 HA -0.01 0.44 0.87 -0.75 4.63 5.18 3hskB1 ASP 176 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 3hskB1 ASP 176 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 3hskB1 ALA 177 H -0.07 0.27 0.05 -0.55 8.40 8.10 3hskB1 ALA 177 HA -0.04 0.28 0.78 -0.75 4.34 4.61 3hskB1 ALA 177 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 3hskB1 LEU 178 H -0.04 0.55 0.25 -0.55 8.37 8.59 3hskB1 LEU 178 HA -0.05 0.31 0.99 -0.75 4.35 4.83 3hskB1 LEU 178 HB2 -0.06 0.04 -0.25 -0.04 1.64 1.33 3hskB1 LEU 178 HB3 -0.04 -0.01 -0.05 -0.04 1.64 1.50 3hskB1 LEU 178 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 3hskB1 LEU 178 HD13 -0.05 0.06 -0.02 -0.04 0.93 0.88 3hskB1 LEU 178 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 3hskB1 THR 179 H -0.03 0.48 0.36 -0.55 8.28 8.54 3hskB1 THR 179 HA -0.02 0.25 1.14 -0.75 4.39 5.01 3hskB1 THR 179 HB -0.01 0.04 0.11 -0.04 4.32 4.41 3hskB1 THR 179 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3hskB1 THR 180 H -0.01 0.66 0.36 -0.55 8.28 8.74 3hskB1 THR 180 HA -0.01 0.32 0.46 -0.75 4.39 4.40 3hskB1 THR 180 HB -0.01 -0.15 0.00 -0.04 4.32 4.12 3hskB1 THR 180 HG23 -0.02 -0.02 -0.26 -0.04 1.22 0.88 3hskB1 THR 181 H -0.01 0.66 0.28 -0.55 8.28 8.67 3hskB1 THR 181 HA -0.01 0.27 1.00 -0.75 4.39 4.89 3hskB1 THR 181 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 3hskB1 THR 181 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 3hskB1 THR 182 H -0.03 0.51 0.31 -0.55 8.28 8.52 3hskB1 THR 182 HA -0.03 0.29 1.09 -0.75 4.39 4.98 3hskB1 THR 182 HB -0.08 0.02 0.01 -0.04 4.32 4.24 3hskB1 THR 182 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 3hskB1 LEU 183 H -0.02 0.90 0.31 -0.55 8.37 9.01 3hskB1 LEU 183 HA -0.02 0.15 0.74 -0.75 4.35 4.45 3hskB1 LEU 183 HB2 -0.00 -0.04 0.23 -0.04 1.64 1.79 3hskB1 LEU 183 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.63 3hskB1 LEU 183 HG -0.01 0.05 -0.10 -0.04 1.64 1.55 3hskB1 LEU 183 HD13 -0.01 -0.03 -0.32 -0.04 0.93 0.52 3hskB1 LEU 183 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3hskB1 GLN 184 H -0.07 0.80 0.19 -0.55 8.47 8.85 3hskB1 GLN 184 HA -0.09 -0.06 0.57 -0.75 4.36 4.03 3hskB1 GLN 184 HB2 -0.19 0.17 0.12 -0.04 2.15 2.21 3hskB1 GLN 184 HB3 -0.49 0.04 -0.01 -0.04 2.02 1.52 3hskB1 GLN 184 HG2 -0.53 -0.05 -0.08 -0.04 2.40 1.70 3hskB1 GLN 184 HG3 -0.19 -0.03 -0.13 -0.04 2.39 2.00 3hskB1 GLN 184 HE21 -0.22 -0.08 -0.06 -0.04 6.97 6.57 3hskB1 GLN 184 HE22 -0.57 0.08 -0.05 -0.04 7.69 7.10 3hskB1 ALA 185 H 0.57 -0.02 0.06 -0.55 8.40 8.46 3hskB1 ALA 185 HA 0.06 0.22 0.51 -0.75 4.34 4.38 3hskB1 ALA 185 HB3 0.07 0.02 -0.44 -0.04 1.41 1.02 3hskB1 ILE 186 H 0.03 0.71 0.34 -0.55 8.25 8.78 3hskB1 ILE 186 HA 0.01 0.05 0.49 -0.75 4.18 3.98 3hskB1 ILE 186 HB -0.00 0.01 0.20 -0.04 1.89 2.05 3hskB1 ILE 186 HG12 -0.00 0.01 0.04 -0.04 1.49 1.49 3hskB1 ILE 186 HG13 0.01 0.09 0.20 -0.04 1.21 1.47 3hskB1 ILE 186 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.87 3hskB1 ILE 186 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 3hskB1 SER 187 H 0.00 0.57 0.04 -0.55 8.46 8.53 3hskB1 SER 187 HA -0.04 0.06 0.23 -0.75 4.49 3.99 3hskB1 SER 187 HB2 -0.05 0.29 0.28 -0.04 3.95 4.43 3hskB1 SER 187 HB3 -0.09 -0.18 0.11 -0.04 3.93 3.73 3hskB1 PRO 193 HA -0.00 -0.02 0.26 -0.51 4.44 4.17 3hskB1 PRO 193 HB2 -0.01 0.14 0.05 -0.04 2.28 2.41 3hskB1 PRO 193 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 3hskB1 PRO 193 HG2 -0.02 -0.09 0.17 -0.04 2.03 2.05 3hskB1 PRO 193 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 3hskB1 PRO 193 HD2 -0.01 -0.07 0.12 -0.04 3.68 3.69 3hskB1 PRO 193 HD3 -0.01 -0.01 0.09 -0.04 3.65 3.69 3hskB1 GLY 194 H -0.02 0.04 0.29 -0.55 8.43 8.20 3hskB1 GLY 194 HA2 -0.02 0.01 0.38 -0.51 4.01 3.88 3hskB1 GLY 194 HA3 -0.01 0.06 0.43 -0.51 4.01 3.97 3hskB1 VAL 195 H -0.01 0.19 0.08 -0.55 8.24 7.94 3hskB1 VAL 195 HA -0.01 0.05 0.36 -0.75 4.13 3.78 3hskB1 VAL 195 HB -0.02 0.12 0.21 -0.04 2.12 2.39 3hskB1 VAL 195 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.91 3hskB1 VAL 195 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 3hskB1 SER 196 H -0.00 0.14 0.10 -0.55 8.46 8.14 3hskB1 SER 196 HA -0.01 0.15 0.51 -0.75 4.49 4.39 3hskB1 SER 196 HB2 -0.00 -0.04 0.19 -0.04 3.95 4.05 3hskB1 SER 196 HB3 -0.00 0.12 0.13 -0.04 3.93 4.13 3hskB1 GLY 197 H -0.00 0.18 0.20 -0.55 8.43 8.26 3hskB1 GLY 197 HA2 -0.00 0.13 0.57 -0.51 4.01 4.19 3hskB1 GLY 197 HA3 -0.00 0.11 0.35 -0.51 4.01 3.96 3hskB1 MET 198 H -0.00 0.04 -0.05 -0.55 8.47 7.91 3hskB1 MET 198 HA 0.00 0.14 0.37 -0.75 4.52 4.28 3hskB1 MET 198 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 3hskB1 MET 198 HB3 0.00 -0.03 -0.02 -0.04 2.03 1.94 3hskB1 MET 198 HG2 0.00 0.07 -0.08 -0.04 2.63 2.58 3hskB1 MET 198 HG3 0.00 0.03 0.03 -0.04 2.56 2.58 3hskB1 MET 198 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 3hskB1 ASP 199 H 0.00 -0.01 -0.48 -0.55 8.40 7.36 3hskB1 ASP 199 HA 0.00 0.12 0.41 -0.75 4.63 4.40 3hskB1 ASP 199 HB2 0.00 0.10 -0.01 -0.04 2.71 2.76 3hskB1 ASP 199 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 3hskB1 ILE 200 H 0.00 0.09 -0.32 -0.55 8.25 7.47 3hskB1 ILE 200 HA 0.00 0.18 0.33 -0.75 4.18 3.94 3hskB1 ILE 200 HB -0.00 -0.05 -0.16 -0.04 1.89 1.64 3hskB1 ILE 200 HG12 -0.00 0.04 -0.31 -0.04 1.49 1.18 3hskB1 ILE 200 HG13 -0.00 -0.05 -0.40 -0.04 1.21 0.71 3hskB1 ILE 200 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.84 3hskB1 ILE 200 HD13 -0.00 -0.00 -0.43 -0.04 0.88 0.40 3hskB1 LEU 201 H 0.00 0.53 0.10 -0.55 8.37 8.45 3hskB1 LEU 201 HA 0.00 -0.08 0.39 -0.75 4.35 3.91 3hskB1 LEU 201 HB2 -0.00 -0.07 0.17 -0.04 1.64 1.70 3hskB1 LEU 201 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 3hskB1 LEU 201 HG 0.00 0.04 -0.11 -0.04 1.64 1.53 3hskB1 LEU 201 HD13 0.00 -0.05 0.08 -0.04 0.93 0.92 3hskB1 LEU 201 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 3hskB1 ASP 202 H 0.00 0.05 0.24 -0.55 8.40 8.14 3hskB1 ASP 202 HA 0.00 -0.03 0.37 -0.75 4.63 4.22 3hskB1 ASP 202 HB2 0.00 -0.08 -0.01 -0.04 2.71 2.58 3hskB1 ASP 202 HB3 0.00 0.15 -0.00 -0.04 2.70 2.81 3hskB1 ASN 203 H 0.00 0.33 0.01 -0.55 8.53 8.33 3hskB1 ASN 203 HA 0.00 0.03 0.69 -0.75 4.76 4.73 3hskB1 ASN 203 HB2 0.00 0.12 -0.48 -0.04 2.88 2.48 3hskB1 ASN 203 HB3 0.00 0.04 -0.30 -0.04 2.79 2.50 3hskB1 ASN 203 HD21 0.01 -0.12 0.01 -0.04 7.03 6.89 3hskB1 ASN 203 HD22 0.00 0.55 0.03 -0.04 7.74 8.28 3hskB1 ILE 204 H 0.00 0.24 0.21 -0.55 8.25 8.16 3hskB1 ILE 204 HA 0.00 0.26 0.84 -0.75 4.18 4.53 3hskB1 ILE 204 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 3hskB1 ILE 204 HG12 -0.00 -0.00 0.04 -0.04 1.49 1.49 3hskB1 ILE 204 HG13 0.00 0.13 -0.13 -0.04 1.21 1.17 3hskB1 ILE 204 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3hskB1 ILE 204 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 3hskB1 VAL 205 H 0.00 0.53 0.22 -0.55 8.24 8.44 3hskB1 VAL 205 HA 0.02 0.25 0.98 -0.75 4.13 4.64 3hskB1 VAL 205 HB 0.01 -0.11 0.22 -0.04 2.12 2.20 3hskB1 VAL 205 HG13 0.05 -0.02 0.02 -0.04 0.97 0.99 3hskB1 VAL 205 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 3hskB1 PRO 206 HA 0.03 0.07 0.33 -0.51 4.44 4.36 3hskB1 PRO 206 HB2 0.03 0.01 0.22 -0.04 2.28 2.51 3hskB1 PRO 206 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3hskB1 PRO 206 HG2 0.03 0.01 0.00 -0.04 2.03 2.03 3hskB1 PRO 206 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 3hskB1 PRO 206 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 3hskB1 PRO 206 HD3 0.02 0.28 0.13 -0.04 3.65 4.04 3hskB1 TYR 207 H 0.08 0.37 -0.51 -0.55 8.29 7.68 3hskB1 TYR 207 HA -0.02 0.08 0.77 -0.75 4.56 4.64 3hskB1 TYR 207 HB2 -0.01 0.15 -0.27 -0.04 3.06 2.88 3hskB1 TYR 207 HB3 -0.01 -0.02 -0.06 -0.04 2.98 2.85 3hskB1 TYR 207 HD2 -0.01 0.06 -0.01 -0.04 7.15 7.14 3hskB1 TYR 207 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 3hskB1 ILE 208 H -0.24 0.20 0.09 -0.55 8.25 7.75 3hskB1 ILE 208 HA -0.31 0.22 0.81 -0.75 4.18 4.14 3hskB1 ILE 208 HB -0.16 -0.13 0.07 -0.04 1.89 1.62 3hskB1 ILE 208 HG12 -0.11 0.12 -0.08 -0.04 1.49 1.38 3hskB1 ILE 208 HG13 -0.11 -0.02 -0.51 -0.04 1.21 0.53 3hskB1 ILE 208 HG23 -0.14 0.02 -0.07 -0.04 0.93 0.71 3hskB1 ILE 208 HD13 -0.13 0.00 -0.22 -0.04 0.88 0.49 3hskB1 SER 209 H -0.44 0.23 0.06 -0.55 8.46 7.76 3hskB1 SER 209 HA -0.52 0.02 0.36 -0.75 4.49 3.60 3hskB1 SER 209 HB2 -0.17 0.07 0.15 -0.04 3.95 3.96 3hskB1 SER 209 HB3 -0.11 -0.00 0.12 -0.04 3.93 3.90 3hskB1 GLY 210 H -0.08 0.17 0.22 -0.55 8.43 8.20 3hskB1 GLY 210 HA2 -0.03 0.03 0.40 -0.51 4.01 3.91 3hskB1 GLY 210 HA3 -0.05 0.14 0.46 -0.51 4.01 4.05 3hskB1 GLU 211 H -0.13 0.53 -0.46 -0.55 8.60 7.99 3hskB1 GLU 211 HA -0.05 0.04 0.22 -0.75 4.29 3.74 3hskB1 GLU 211 HB2 -0.12 0.06 -0.05 -0.04 2.09 1.94 3hskB1 GLU 211 HB3 -0.10 0.00 0.09 -0.04 1.99 1.94 3hskB1 GLU 211 HG2 -0.10 0.03 -0.08 -0.04 2.34 2.15 3hskB1 GLU 211 HG3 -0.06 -0.03 -0.14 -0.04 2.34 2.08 3hskB1 GLU 212 H -0.03 0.18 0.02 -0.55 8.60 8.21 3hskB1 GLU 212 HA 0.00 0.07 0.38 -0.75 4.29 3.98 3hskB1 GLU 212 HB2 0.03 -0.04 0.12 -0.04 2.09 2.15 3hskB1 GLU 212 HB3 0.02 0.16 0.04 -0.04 1.99 2.17 3hskB1 GLU 212 HG2 0.01 0.06 -0.33 -0.04 2.34 2.03 3hskB1 GLU 212 HG3 -0.01 -0.13 0.05 -0.04 2.34 2.21 3hskB1 ASP 213 H 0.01 0.01 -0.28 -0.55 8.40 7.60 3hskB1 ASP 213 HA 0.06 0.12 0.43 -0.75 4.63 4.49 3hskB1 ASP 213 HB2 0.02 -0.11 0.10 -0.04 2.71 2.68 3hskB1 ASP 213 HB3 0.01 0.08 0.05 -0.04 2.70 2.80 3hskB1 LYS 214 H 0.02 0.52 -0.07 -0.55 8.42 8.34 3hskB1 LYS 214 HA 0.09 0.03 0.46 -0.75 4.32 4.15 3hskB1 LYS 214 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 3hskB1 LYS 214 HB3 0.04 -0.07 -0.00 -0.04 1.79 1.71 3hskB1 LYS 214 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 3hskB1 LYS 214 HG3 -0.01 0.11 0.10 -0.04 1.46 1.62 3hskB1 LYS 214 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.54 3hskB1 LYS 214 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.59 3hskB1 LYS 214 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 3hskB1 LYS 214 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 3hskB1 LEU 215 H 0.03 0.64 -0.06 -0.55 8.37 8.43 3hskB1 LEU 215 HA 0.04 -0.06 0.31 -0.75 4.35 3.87 3hskB1 LEU 215 HB2 0.00 0.08 0.08 -0.04 1.64 1.76 3hskB1 LEU 215 HB3 0.02 0.11 0.03 -0.04 1.64 1.75 3hskB1 LEU 215 HG 0.00 0.07 -0.16 -0.04 1.64 1.51 3hskB1 LEU 215 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 3hskB1 LEU 215 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.62 3hskB1 GLU 216 H 0.07 0.43 -0.33 -0.55 8.60 8.23 3hskB1 GLU 216 HA 0.03 0.07 0.39 -0.75 4.29 4.02 3hskB1 GLU 216 HB2 0.08 -0.00 0.20 -0.04 2.09 2.33 3hskB1 GLU 216 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 3hskB1 GLU 216 HG2 0.02 0.20 -0.15 -0.04 2.34 2.37 3hskB1 GLU 216 HG3 0.03 -0.10 -0.02 -0.04 2.34 2.20 3hskB1 TRP 217 H 0.26 0.55 0.08 -0.55 7.97 8.31 3hskB1 TRP 217 HA 0.00 0.10 0.51 -0.75 4.62 4.49 3hskB1 TRP 217 HB2 0.00 0.01 0.15 -0.04 3.23 3.35 3hskB1 TRP 217 HB3 -0.00 -0.06 0.14 -0.04 3.23 3.27 3hskB1 TRP 217 HD1 0.01 -0.02 0.02 -0.04 7.22 7.18 3hskB1 TRP 217 HE1 0.01 0.00 -0.01 -0.04 10.20 10.16 3hskB1 TRP 217 HE3 -0.00 -0.02 -0.40 -0.04 7.59 7.13 3hskB1 TRP 217 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 3hskB1 TRP 217 HZ3 -0.00 0.09 -0.14 -0.04 7.13 7.03 3hskB1 TRP 217 HH2 0.02 0.16 -0.02 -0.04 7.19 7.31 3hskB1 GLU 218 H 0.32 0.56 0.06 -0.55 8.60 9.00 3hskB1 GLU 218 HA 0.33 0.04 0.27 -0.75 4.29 4.18 3hskB1 GLU 218 HB2 0.13 0.11 0.02 -0.04 2.09 2.30 3hskB1 GLU 218 HB3 0.13 -0.05 -0.05 -0.04 1.99 1.98 3hskB1 GLU 218 HG2 0.34 0.04 -0.03 -0.04 2.34 2.65 3hskB1 GLU 218 HG3 0.28 0.01 0.11 -0.04 2.34 2.70 3hskB1 THR 219 H 0.02 0.35 -0.39 -0.55 8.28 7.72 3hskB1 THR 219 HA -0.02 -0.04 0.36 -0.75 4.39 3.93 3hskB1 THR 219 HB -0.04 0.15 0.02 -0.04 4.32 4.41 3hskB1 THR 219 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 3hskB1 LYS 220 H -0.18 0.38 -0.22 -0.55 8.42 7.85 3hskB1 LYS 220 HA -0.12 0.07 0.32 -0.75 4.32 3.83 3hskB1 LYS 220 HB2 -0.39 0.14 0.17 -0.04 1.87 1.75 3hskB1 LYS 220 HB3 -0.31 -0.01 -0.02 -0.04 1.79 1.41 3hskB1 LYS 220 HG2 -0.12 -0.01 -0.03 -0.04 1.46 1.26 3hskB1 LYS 220 HG3 -0.11 -0.05 -0.02 -0.04 1.46 1.24 3hskB1 LYS 220 HD2 -0.22 -0.09 0.00 -0.04 1.69 1.34 3hskB1 LYS 220 HD3 -0.10 0.02 -0.11 -0.04 1.68 1.45 3hskB1 LYS 220 HE2 -0.06 0.18 0.12 -0.04 2.99 3.19 3hskB1 LYS 220 HE3 -0.10 0.18 0.12 -0.04 2.99 3.14 3hskB1 LYS 221 H -0.34 0.25 -0.25 -0.55 8.42 7.53 3hskB1 LYS 221 HA -0.14 0.03 0.63 -0.75 4.32 4.09 3hskB1 LYS 221 HB2 -0.55 -0.03 0.03 -0.04 1.87 1.29 3hskB1 LYS 221 HB3 -0.07 0.03 0.09 -0.04 1.79 1.80 3hskB1 LYS 221 HG2 -0.06 0.01 -0.20 -0.04 1.46 1.18 3hskB1 LYS 221 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 3hskB1 LYS 221 HD2 0.38 -0.05 -0.04 -0.04 1.69 1.94 3hskB1 LYS 221 HD3 0.25 -0.07 -0.02 -0.04 1.68 1.80 3hskB1 LYS 221 HE2 -0.31 -0.22 0.03 -0.04 2.99 2.45 3hskB1 LYS 221 HE3 -0.09 -0.07 -0.07 -0.04 2.99 2.73 3hskB1 ILE 222 H -0.05 0.60 0.03 -0.55 8.25 8.28 3hskB1 ILE 222 HA -0.04 0.10 0.42 -0.75 4.18 3.90 3hskB1 ILE 222 HB -0.03 0.04 0.10 -0.04 1.89 1.96 3hskB1 ILE 222 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.33 3hskB1 ILE 222 HG13 0.01 0.07 -0.00 -0.04 1.21 1.25 3hskB1 ILE 222 HG23 -0.06 -0.03 -0.12 -0.04 0.93 0.68 3hskB1 ILE 222 HD13 0.02 -0.06 -0.26 -0.04 0.88 0.53 3hskB1 LEU 223 H -0.04 0.57 -0.14 -0.55 8.37 8.21 3hskB1 LEU 223 HA -0.03 0.11 0.64 -0.75 4.35 4.31 3hskB1 LEU 223 HB2 -0.03 0.09 0.03 -0.04 1.64 1.69 3hskB1 LEU 223 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.65 3hskB1 LEU 223 HG -0.03 -0.09 -0.08 -0.04 1.64 1.39 3hskB1 LEU 223 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 3hskB1 LEU 223 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3hskB1 GLY 224 H 0.05 0.13 -0.79 -0.55 8.43 7.27 3hskB1 GLY 224 HA2 0.03 -0.01 0.56 -0.51 4.01 4.09 3hskB1 GLY 224 HA3 0.04 -0.03 0.43 -0.51 4.01 3.95 3hskB1 GLY 225 H 0.06 0.49 0.14 -0.55 8.43 8.59 3hskB1 GLY 225 HA2 0.16 0.22 0.83 -0.51 4.01 4.71 3hskB1 GLY 225 HA3 0.06 -0.02 0.32 -0.51 4.01 3.86 3hskB1 VAL 226 H -0.01 0.24 0.19 -0.55 8.24 8.11 3hskB1 VAL 226 HA -0.16 0.22 1.04 -0.75 4.13 4.47 3hskB1 VAL 226 HB -0.08 0.03 0.02 -0.04 2.12 2.04 3hskB1 VAL 226 HG13 -0.28 0.00 -0.03 -0.04 0.97 0.63 3hskB1 VAL 226 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.65 3hskB1 ASN 227 H -0.12 0.51 0.24 -0.55 8.53 8.61 3hskB1 ASN 227 HA -0.03 0.15 0.57 -0.75 4.76 4.70 3hskB1 ASN 227 HB2 -0.03 -0.07 0.14 -0.04 2.88 2.87 3hskB1 ASN 227 HB3 -0.04 0.11 0.03 -0.04 2.79 2.85 3hskB1 ASN 227 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.91 3hskB1 ASN 227 HD22 -0.03 0.08 -0.02 -0.04 7.74 7.72 3hskB1 ALA 228 H -0.02 0.13 0.16 -0.55 8.40 8.12 3hskB1 ALA 228 HA -0.02 0.14 0.31 -0.75 4.34 4.02 3hskB1 ALA 228 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3hskB1 GLU 229 H -0.04 -0.03 -0.21 -0.55 8.60 7.78 3hskB1 GLU 229 HA -0.03 0.15 0.45 -0.75 4.29 4.11 3hskB1 GLY 230 H -0.07 0.34 -0.38 -0.55 8.43 7.77 3hskB1 GLY 230 HA2 -0.12 0.04 0.23 -0.51 4.01 3.65 3hskB1 GLY 230 HA3 -0.08 0.12 0.41 -0.51 4.01 3.95 3hskB1 THR 231 H -0.12 -0.16 -0.04 -0.55 8.28 7.41 3hskB1 THR 231 HA -0.12 0.31 0.84 -0.75 4.39 4.66 3hskB1 THR 231 HB -0.06 0.10 -0.20 -0.04 4.32 4.12 3hskB1 THR 231 HG23 -0.05 -0.05 -0.13 -0.04 1.22 0.95 3hskB1 GLU 232 H -0.20 -0.08 0.16 -0.55 8.60 7.94 3hskB1 GLU 232 HA -0.23 0.35 0.81 -0.75 4.29 4.47 3hskB1 GLU 232 HB2 -0.06 -0.17 -0.04 -0.04 2.09 1.79 3hskB1 GLU 232 HB3 -0.01 0.12 0.04 -0.04 1.99 2.09 3hskB1 GLU 232 HG2 0.01 0.01 -0.20 -0.04 2.34 2.11 3hskB1 GLU 232 HG3 -0.04 0.02 -0.53 -0.04 2.34 1.75 3hskB1 PHE 233 H 0.08 0.74 0.34 -0.55 8.34 8.95 3hskB1 PHE 233 HA -0.09 0.17 0.93 -0.75 4.62 4.87 3hskB1 PHE 233 HB2 0.02 0.00 0.08 -0.04 3.15 3.22 3hskB1 PHE 233 HB3 -0.06 0.04 -0.03 -0.04 3.06 2.98 3hskB1 PHE 233 HD2 -0.25 0.15 -0.22 -0.04 7.28 6.91 3hskB1 PHE 233 HE2 -0.18 0.00 -0.43 -0.04 7.38 6.73 3hskB1 PHE 233 HZ -0.00 0.13 -0.05 -0.04 7.32 7.35 3hskB1 VAL 234 H 0.06 0.74 0.05 -0.55 8.24 8.54 3hskB1 VAL 234 HA 0.04 0.17 0.82 -0.75 4.13 4.41 3hskB1 VAL 234 HB 0.01 -0.05 -0.10 -0.04 2.12 1.94 3hskB1 VAL 234 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3hskB1 VAL 234 HG23 -0.01 -0.02 -0.29 -0.04 0.95 0.59 3hskB1 PRO 235 HA -0.07 0.17 0.51 -0.51 4.44 4.53 3hskB1 PRO 235 HB2 -0.35 0.07 -0.25 -0.04 2.28 1.71 3hskB1 PRO 235 HB3 -0.36 -0.04 -0.11 -0.04 2.02 1.46 3hskB1 PRO 235 HG2 -0.09 -0.03 -0.03 -0.04 2.03 1.84 3hskB1 PRO 235 HG3 -0.12 0.02 -0.02 -0.04 2.03 1.87 3hskB1 PRO 235 HD2 0.04 0.08 0.19 -0.04 3.68 3.94 3hskB1 PRO 235 HD3 0.07 0.18 -0.20 -0.04 3.65 3.66 3hskB1 ILE 236 H -0.09 0.51 0.18 -0.55 8.25 8.29 3hskB1 ILE 236 HA -0.04 0.07 0.43 -0.75 4.18 3.88 3hskB1 ILE 236 HB -0.08 -0.06 0.08 -0.04 1.89 1.78 3hskB1 ILE 236 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 3hskB1 ILE 236 HG13 -0.03 0.05 0.04 -0.04 1.21 1.23 3hskB1 ILE 236 HG23 -0.03 0.04 -0.18 -0.04 0.93 0.72 3hskB1 ILE 236 HD13 -0.02 0.05 -0.09 -0.04 0.88 0.78 3hskB1 PRO 237 HA -0.04 0.03 0.50 -0.51 4.44 4.42 3hskB1 PRO 237 HB2 -0.01 -0.17 0.00 -0.04 2.28 2.06 3hskB1 PRO 237 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 3hskB1 PRO 237 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 3hskB1 PRO 237 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 3hskB1 PRO 237 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 3hskB1 PRO 237 HD3 -0.02 0.22 0.16 -0.04 3.65 3.97 3hskB1 GLU 238 H -0.03 0.13 0.17 -0.55 8.60 8.32 3hskB1 GLU 238 HA -0.04 0.21 0.44 -0.75 4.29 4.15 3hskB1 GLU 238 HB2 -0.01 0.02 0.16 -0.04 2.09 2.22 3hskB1 GLU 238 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 3hskB1 GLU 238 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 3hskB1 GLU 238 HG3 0.02 -0.03 0.01 -0.04 2.34 2.29 3hskB1 SER 239 H -0.01 0.02 -0.32 -0.55 8.46 7.60 3hskB1 SER 239 HA -0.01 0.08 0.28 -0.75 4.49 4.09 3hskB1 SER 239 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 3hskB1 SER 239 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 3hskB1 GLU 240 H -0.02 0.30 -0.37 -0.55 8.60 7.97 3hskB1 GLU 240 HA -0.00 0.13 0.68 -0.75 4.29 4.34 3hskB1 GLU 240 HB2 -0.01 0.08 0.01 -0.04 2.09 2.13 3hskB1 GLU 240 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.01 3hskB1 GLU 240 HG2 -0.00 -0.12 -0.07 -0.04 2.34 2.11 3hskB1 GLU 240 HG3 0.00 0.01 -0.01 -0.04 2.34 2.30 3hskB1 MET 241 H -0.03 0.27 -0.31 -0.55 8.47 7.85 3hskB1 MET 241 HA -0.02 0.14 0.46 -0.75 4.52 4.35 3hskB1 MET 241 HB2 -0.03 0.04 -0.13 -0.04 2.15 1.99 3hskB1 MET 241 HB3 -0.05 -0.06 0.01 -0.04 2.03 1.89 3hskB1 MET 241 HG2 -0.04 -0.10 -0.44 -0.04 2.63 2.01 3hskB1 MET 241 HG3 -0.03 0.25 -0.08 -0.04 2.56 2.66 3hskB1 MET 241 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.06 3hskB1 LYS 242 H -0.02 0.69 0.08 -0.55 8.42 8.61 3hskB1 LYS 242 HA -0.02 0.09 0.71 -0.75 4.32 4.35 3hskB1 LYS 242 HB2 -0.02 -0.05 0.22 -0.04 1.87 1.98 3hskB1 LYS 242 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 3hskB1 LYS 242 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 3hskB1 LYS 242 HG3 -0.01 0.12 -0.04 -0.04 1.46 1.49 3hskB1 LYS 242 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3hskB1 LYS 242 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 3hskB1 LYS 242 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 3hskB1 LYS 242 HE3 -0.01 0.16 0.01 -0.04 2.99 3.12 3hskB1 VAL 243 H -0.01 0.22 0.20 -0.55 8.24 8.09 3hskB1 VAL 243 HA -0.02 0.38 1.08 -0.75 4.13 4.82 3hskB1 VAL 243 HB -0.01 -0.06 -0.07 -0.04 2.12 1.93 3hskB1 VAL 243 HG13 -0.04 0.02 -0.30 -0.04 0.97 0.61 3hskB1 VAL 243 HG23 -0.01 0.03 0.16 -0.04 0.95 1.09 3hskB1 SER 244 H -0.01 0.71 0.33 -0.55 8.46 8.94 3hskB1 SER 244 HA 0.00 0.13 1.02 -0.75 4.49 4.89 3hskB1 SER 244 HB2 -0.00 0.02 -0.07 -0.04 3.95 3.86 3hskB1 SER 244 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.01 3hskB1 ALA 245 H 0.01 0.18 0.15 -0.55 8.40 8.19 3hskB1 ALA 245 HA -0.00 0.33 1.04 -0.75 4.34 4.95 3hskB1 ALA 245 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 3hskB1 GLN 246 H -0.01 0.79 0.38 -0.55 8.47 9.09 3hskB1 GLN 246 HA 0.01 0.07 0.75 -0.75 4.36 4.43 3hskB1 GLN 246 HB2 -0.00 -0.01 0.24 -0.04 2.15 2.34 3hskB1 GLN 246 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 3hskB1 GLN 246 HG2 0.01 0.06 0.04 -0.04 2.40 2.48 3hskB1 GLN 246 HG3 0.00 -0.01 -0.38 -0.04 2.39 1.96 3hskB1 GLN 246 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 3hskB1 GLN 246 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3hskB1 CYS 247 H -0.00 0.14 0.09 -0.55 8.50 8.18 3hskB1 CYS 247 HA -0.04 0.09 0.81 -0.75 4.58 4.68 3hskB1 CYS 247 HB2 -0.06 -0.10 0.09 -0.04 2.97 2.86 3hskB1 CYS 247 HB3 -0.08 0.05 -0.06 -0.04 2.97 2.83 3hskB1 ASN 248 H -0.05 0.33 0.24 -0.55 8.53 8.51 3hskB1 ASN 248 HA -0.01 0.18 0.93 -0.75 4.76 5.10 3hskB1 ASN 248 HB2 -0.02 0.09 0.10 -0.04 2.88 3.01 3hskB1 ASN 248 HB3 -0.01 0.02 -0.06 -0.04 2.79 2.71 3hskB1 ASN 248 HD21 -0.00 -0.03 -0.14 -0.04 7.03 6.81 3hskB1 ASN 248 HD22 -0.01 0.37 0.06 -0.04 7.74 8.12 3hskB1 ARG 249 H -0.02 0.66 0.32 -0.55 8.46 8.87 3hskB1 ARG 249 HA -0.05 0.21 0.96 -0.75 4.34 4.71 3hskB1 ARG 249 HB2 -0.04 -0.05 0.07 -0.04 1.90 1.83 3hskB1 ARG 249 HB3 -0.01 -0.05 0.15 -0.04 1.80 1.85 3hskB1 ARG 249 HG2 -0.02 -0.06 -0.05 -0.04 1.67 1.51 3hskB1 ARG 249 HG3 -0.01 0.12 -0.06 -0.04 1.67 1.68 3hskB1 ARG 249 HD2 -0.01 0.00 -0.23 -0.04 3.22 2.94 3hskB1 ARG 249 HD3 -0.05 0.04 -0.06 -0.04 3.22 3.11 3hskB1 VAL 250 H -0.01 0.66 0.25 -0.55 8.24 8.59 3hskB1 VAL 250 HA -0.00 0.30 0.93 -0.75 4.13 4.60 3hskB1 VAL 250 HB 0.00 0.06 -0.03 -0.04 2.12 2.11 3hskB1 VAL 250 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 3hskB1 VAL 250 HG23 0.01 -0.03 -0.38 -0.04 0.95 0.51 3hskB1 PRO 251 HA 0.00 0.07 0.54 -0.51 4.44 4.54 3hskB1 PRO 251 HB2 0.00 -0.04 0.26 -0.04 2.28 2.46 3hskB1 PRO 251 HB3 0.00 -0.03 0.00 -0.04 2.02 1.95 3hskB1 PRO 251 HG2 0.00 -0.09 0.19 -0.04 2.03 2.10 3hskB1 PRO 251 HG3 0.00 0.51 0.25 -0.04 2.03 2.75 3hskB1 PRO 251 HD2 0.00 0.02 0.13 -0.04 3.68 3.79 3hskB1 PRO 251 HD3 0.00 0.29 0.33 -0.04 3.65 4.23 3hskB1 VAL 252 H 0.01 0.58 0.16 -0.55 8.24 8.45 3hskB1 VAL 252 HA 0.01 0.13 0.74 -0.75 4.13 4.25 3hskB1 VAL 252 HB 0.02 -0.00 -0.13 -0.04 2.12 1.97 3hskB1 VAL 252 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 3hskB1 VAL 252 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 3hskB1 ILE 253 H 0.00 0.19 0.14 -0.55 8.25 8.03 3hskB1 ILE 253 HA -0.01 0.07 0.44 -0.75 4.18 3.94 3hskB1 ILE 253 HB -0.01 0.00 0.19 -0.04 1.89 2.03 3hskB1 ILE 253 HG12 -0.01 0.04 0.03 -0.04 1.49 1.51 3hskB1 ILE 253 HG13 -0.00 -0.04 -0.00 -0.04 1.21 1.12 3hskB1 ILE 253 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 3hskB1 ILE 253 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 3hskB1 ASP 254 H -0.01 0.25 0.08 -0.55 8.40 8.17 3hskB1 ASP 254 HA -0.06 0.03 0.84 -0.75 4.63 4.68 3hskB1 ASP 254 HB2 -0.03 0.03 -0.17 -0.04 2.71 2.50 3hskB1 ASP 254 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 3hskB1 GLY 255 H -0.18 0.01 0.08 -0.55 8.43 7.80 3hskB1 GLY 255 HA2 -0.15 0.13 0.43 -0.51 4.01 3.91 3hskB1 GLY 255 HA3 -0.06 0.21 0.74 -0.51 4.01 4.39 3hskB1 HIS 256 H -0.24 0.05 0.17 -0.55 8.41 7.84 3hskB1 HIS 256 HA -0.04 0.15 0.78 -0.75 4.63 4.77 3hskB1 HIS 256 HB2 -0.05 -0.02 0.06 -0.04 3.26 3.21 3hskB1 HIS 256 HB3 -0.04 0.12 -0.06 -0.04 3.20 3.18 3hskB1 HIS 256 HD2 -0.04 -0.01 -0.21 -0.04 6.97 6.67 3hskB1 HIS 256 HE1 -0.04 0.25 -0.10 -0.04 7.75 7.82 3hskB1 THR 257 H 0.05 0.58 0.34 -0.55 8.28 8.70 3hskB1 THR 257 HA -0.01 0.43 1.11 -0.75 4.39 5.17 3hskB1 THR 257 HB 0.00 -0.04 0.20 -0.04 4.32 4.43 3hskB1 THR 257 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 3hskB1 GLU 258 H -0.01 0.74 0.35 -0.55 8.60 9.13 3hskB1 GLU 258 HA -0.01 0.18 1.00 -0.75 4.29 4.71 3hskB1 GLU 258 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 3hskB1 GLU 258 HB3 -0.01 0.03 -0.09 -0.04 1.99 1.88 3hskB1 GLU 258 HG2 -0.01 -0.02 -0.24 -0.04 2.34 2.03 3hskB1 GLU 258 HG3 0.01 -0.02 -0.39 -0.04 2.34 1.90 3hskB1 CYS 259 H -0.01 0.71 0.32 -0.55 8.50 8.96 3hskB1 CYS 259 HA -0.01 0.23 1.00 -0.75 4.58 5.04 3hskB1 CYS 259 HB2 -0.01 -0.04 0.25 -0.04 2.97 3.13 3hskB1 CYS 259 HB3 -0.01 0.02 0.02 -0.04 2.97 2.96 3hskB1 ILE 260 H -0.01 0.60 0.39 -0.55 8.25 8.69 3hskB1 ILE 260 HA -0.01 0.26 0.74 -0.75 4.18 4.41 3hskB1 ILE 260 HB -0.01 0.09 0.05 -0.04 1.89 1.98 3hskB1 ILE 260 HG12 -0.02 0.11 -0.02 -0.04 1.49 1.52 3hskB1 ILE 260 HG13 -0.01 -0.19 -0.56 -0.04 1.21 0.41 3hskB1 ILE 260 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.73 3hskB1 ILE 260 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 3hskB1 SER 261 H -0.02 0.43 0.40 -0.55 8.46 8.72 3hskB1 SER 261 HA -0.01 0.38 0.97 -0.75 4.49 5.08 3hskB1 SER 261 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.89 3hskB1 SER 261 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.83 3hskB1 LEU 262 H -0.04 0.51 0.37 -0.55 8.37 8.66 3hskB1 LEU 262 HA -0.10 0.35 0.95 -0.75 4.35 4.80 3hskB1 LEU 262 HB2 -0.23 0.08 0.07 -0.04 1.64 1.52 3hskB1 LEU 262 HB3 -0.10 0.05 -0.18 -0.04 1.64 1.38 3hskB1 LEU 262 HG -0.01 -0.05 0.02 -0.04 1.64 1.56 3hskB1 LEU 262 HD13 -0.42 -0.01 -0.26 -0.04 0.93 0.20 3hskB1 LEU 262 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 3hskB1 ARG 263 H -0.17 0.66 0.37 -0.55 8.46 8.77 3hskB1 ARG 263 HA -0.16 0.03 0.91 -0.75 4.34 4.37 3hskB1 ARG 263 HB2 -0.08 -0.13 -0.00 -0.04 1.90 1.65 3hskB1 ARG 263 HB3 -0.07 -0.01 0.07 -0.04 1.80 1.75 3hskB1 ARG 263 HG2 -0.01 0.26 -0.16 -0.04 1.67 1.73 3hskB1 ARG 263 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.63 3hskB1 ARG 263 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 3hskB1 ARG 263 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 3hskB1 PHE 264 H 0.08 0.12 0.15 -0.55 8.34 8.14 3hskB1 PHE 264 HA 0.04 0.16 0.91 -0.75 4.62 4.97 3hskB1 PHE 264 HB2 0.03 -0.03 0.08 -0.04 3.15 3.18 3hskB1 PHE 264 HB3 0.06 0.18 0.04 -0.04 3.06 3.30 3hskB1 PHE 264 HD2 0.09 0.12 -0.08 -0.04 7.28 7.37 3hskB1 PHE 264 HE2 0.17 -0.01 -0.19 -0.04 7.38 7.31 3hskB1 PHE 264 HZ 0.06 -0.05 -0.10 -0.04 7.32 7.19 3hskB1 ALA 265 H 0.17 0.70 0.27 -0.55 8.40 8.99 3hskB1 ALA 265 HA 0.06 0.02 0.50 -0.75 4.34 4.16 3hskB1 ALA 265 HB3 0.06 0.01 0.00 -0.04 1.41 1.44 3hskB1 ASN 266 H 0.14 0.22 -0.04 -0.55 8.53 8.30 3hskB1 ASN 266 HA 0.05 -0.00 0.56 -0.75 4.76 4.61 3hskB1 ASN 266 HB2 0.06 0.21 0.16 -0.04 2.88 3.28 3hskB1 ASN 266 HB3 0.04 0.03 -0.05 -0.04 2.79 2.77 3hskB1 ASN 266 HD21 0.04 -0.06 0.01 -0.04 7.03 6.98 3hskB1 ASN 266 HD22 0.04 0.14 -0.08 -0.04 7.74 7.80 3hskB1 ARG 267 H 0.03 0.12 0.20 -0.55 8.46 8.26 3hskB1 ARG 267 HA 0.03 0.06 0.60 -0.75 4.34 4.28 3hskB1 ARG 267 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 3hskB1 ARG 267 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 3hskB1 ARG 267 HG2 0.03 0.16 0.04 -0.04 1.67 1.85 3hskB1 ARG 267 HG3 0.02 -0.07 0.01 -0.04 1.67 1.58 3hskB1 ARG 267 HD2 0.06 0.10 -0.54 -0.04 3.22 2.80 3hskB1 ARG 267 HD3 0.03 0.03 -0.07 -0.04 3.22 3.16 3hskB1 PRO 268 HA 0.01 -0.02 0.39 -0.51 4.44 4.31 3hskB1 PRO 268 HB2 -0.01 0.11 0.03 -0.04 2.28 2.38 3hskB1 PRO 268 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 3hskB1 PRO 268 HG2 -0.00 0.06 0.00 -0.04 2.03 2.05 3hskB1 PRO 268 HG3 0.00 -0.03 0.07 -0.04 2.03 2.03 3hskB1 PRO 268 HD2 0.01 0.10 0.17 -0.04 3.68 3.91 3hskB1 PRO 268 HD3 0.01 0.07 0.31 -0.04 3.65 4.00 3hskB1 ALA 269 H 0.00 0.01 0.15 -0.55 8.40 8.01 3hskB1 ALA 269 HA 0.02 0.18 0.50 -0.75 4.34 4.29 3hskB1 ALA 269 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 3hskB1 PRO 270 HA -0.11 0.09 0.60 -0.51 4.44 4.51 3hskB1 PRO 270 HB2 -0.63 -0.03 0.03 -0.04 2.28 1.62 3hskB1 PRO 270 HB3 -0.74 0.09 0.10 -0.04 2.02 1.43 3hskB1 PRO 270 HG2 -0.37 -0.04 -0.05 -0.04 2.03 1.53 3hskB1 PRO 270 HG3 -1.99 0.10 0.02 -0.04 2.03 0.11 3hskB1 PRO 270 HD2 -0.08 -0.01 0.23 -0.04 3.68 3.79 3hskB1 PRO 270 HD3 -0.55 0.30 0.19 -0.04 3.65 3.55 3hskB1 SER 271 H -0.04 0.07 0.15 -0.55 8.46 8.10 3hskB1 SER 271 HA 0.12 0.24 0.69 -0.75 4.49 4.78 3hskB1 SER 271 HB2 0.04 -0.03 0.18 -0.04 3.95 4.10 3hskB1 SER 271 HB3 0.02 0.14 0.13 -0.04 3.93 4.18 3hskB1 VAL 272 H 0.16 0.20 0.16 -0.55 8.24 8.21 3hskB1 VAL 272 HA -0.12 0.15 0.38 -0.75 4.13 3.79 3hskB1 VAL 272 HB 0.27 0.04 0.11 -0.04 2.12 2.50 3hskB1 VAL 272 HG13 0.06 0.01 0.04 -0.04 0.97 1.03 3hskB1 VAL 272 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 3hskB1 GLU 273 H 0.01 0.05 -0.18 -0.55 8.60 7.94 3hskB1 GLU 273 HA -0.01 0.13 0.47 -0.75 4.29 4.12 3hskB1 GLU 273 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 3hskB1 GLU 273 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 3hskB1 GLU 273 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 3hskB1 GLU 273 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 3hskB1 ASP 274 H -0.02 0.03 -0.22 -0.55 8.40 7.64 3hskB1 ASP 274 HA 0.08 0.08 0.43 -0.75 4.63 4.46 3hskB1 ASP 274 HB2 -0.11 0.13 0.11 -0.04 2.71 2.80 3hskB1 ASP 274 HB3 0.24 0.10 -0.01 -0.04 2.70 2.99 3hskB1 VAL 275 H -0.19 0.30 -0.36 -0.55 8.24 7.45 3hskB1 VAL 275 HA 0.07 0.09 0.33 -0.75 4.13 3.87 3hskB1 VAL 275 HB -0.51 0.06 0.04 -0.04 2.12 1.67 3hskB1 VAL 275 HG13 -0.26 -0.00 -0.21 -0.04 0.97 0.45 3hskB1 VAL 275 HG23 -0.91 0.03 -0.11 -0.04 0.95 -0.08 3hskB1 LYS 276 H -0.08 0.42 -0.12 -0.55 8.42 8.09 3hskB1 LYS 276 HA -0.03 0.04 0.36 -0.75 4.32 3.94 3hskB1 LYS 276 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 3hskB1 LYS 276 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.71 3hskB1 LYS 276 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.36 3hskB1 LYS 276 HG3 -0.05 0.24 0.09 -0.04 1.46 1.69 3hskB1 LYS 276 HD2 -0.01 0.08 0.01 -0.04 1.69 1.72 3hskB1 LYS 276 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3hskB1 LYS 276 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3hskB1 LYS 276 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 3hskB1 GLN 277 H 0.01 0.44 -0.18 -0.55 8.47 8.20 3hskB1 GLN 277 HA 0.02 0.01 0.36 -0.75 4.36 4.01 3hskB1 GLN 277 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 3hskB1 GLN 277 HB3 0.04 0.09 0.04 -0.04 2.02 2.15 3hskB1 GLN 277 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 3hskB1 GLN 277 HG3 0.03 0.02 -0.06 -0.04 2.39 2.34 3hskB1 GLN 277 HE21 0.02 0.00 -0.02 -0.04 6.97 6.94 3hskB1 GLN 277 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 3hskB1 CYS 278 H 0.07 0.39 -0.32 -0.55 8.50 8.09 3hskB1 CYS 278 HA 0.02 0.03 0.45 -0.75 4.58 4.33 3hskB1 CYS 278 HB2 0.10 0.06 0.08 -0.04 2.97 3.17 3hskB1 CYS 278 HB3 0.15 0.13 0.11 -0.04 2.97 3.32 3hskB1 LEU 279 H 0.04 0.44 -0.20 -0.55 8.37 8.10 3hskB1 LEU 279 HA 0.06 0.05 0.50 -0.75 4.35 4.20 3hskB1 LEU 279 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 3hskB1 LEU 279 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 3hskB1 LEU 279 HG 0.02 0.19 0.03 -0.04 1.64 1.83 3hskB1 LEU 279 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.74 3hskB1 LEU 279 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 3hskB1 ARG 280 H 0.04 0.40 -0.08 -0.55 8.46 8.27 3hskB1 ARG 280 HA 0.07 0.04 0.49 -0.75 4.34 4.18 3hskB1 ARG 280 HB2 0.03 0.02 0.16 -0.04 1.90 2.07 3hskB1 ARG 280 HB3 0.04 -0.03 0.02 -0.04 1.80 1.80 3hskB1 ARG 280 HG2 0.03 -0.06 0.08 -0.04 1.67 1.69 3hskB1 ARG 280 HG3 0.01 0.10 0.02 -0.04 1.67 1.76 3hskB1 ARG 280 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 3hskB1 ARG 280 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 3hskB1 GLU 281 H 0.06 0.37 -0.33 -0.55 8.60 8.16 3hskB1 GLU 281 HA 0.05 0.08 0.54 -0.75 4.29 4.21 3hskB1 GLU 281 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 3hskB1 GLU 281 HB3 0.03 -0.07 0.09 -0.04 1.99 2.00 3hskB1 GLU 281 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 3hskB1 GLU 281 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 3hskB1 TYR 282 H 0.18 0.23 -0.33 -0.55 8.29 7.82 3hskB1 TYR 282 HA 0.00 -0.01 0.46 -0.75 4.56 4.26 3hskB1 TYR 282 HB2 0.01 0.09 0.15 -0.04 3.06 3.27 3hskB1 TYR 282 HB3 0.03 0.03 0.16 -0.04 2.98 3.16 3hskB1 TYR 282 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.08 3hskB1 TYR 282 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 3hskB1 GLU 283 H -0.25 0.19 0.24 -0.55 8.60 8.24 3hskB1 GLU 283 HA -0.29 0.19 0.94 -0.75 4.29 4.37 3hskB1 GLU 283 HB2 -0.10 0.08 0.08 -0.04 2.09 2.12 3hskB1 GLU 283 HB3 -0.13 -0.07 0.19 -0.04 1.99 1.94 3hskB1 GLU 283 HG2 -0.13 0.02 -0.08 -0.04 2.34 2.10 3hskB1 GLU 283 HG3 -0.09 0.13 0.21 -0.04 2.34 2.56 3hskB1 CYS 284 H -0.39 0.19 0.14 -0.55 8.50 7.90 3hskB1 CYS 284 HA -0.42 0.13 0.40 -0.75 4.58 3.94 3hskB1 CYS 284 HB2 0.00 0.00 0.19 -0.04 2.97 3.12 3hskB1 CYS 284 HB3 -0.09 0.12 0.21 -0.04 2.97 3.16 3hskB1 ALA 285 H 0.00 0.22 0.17 -0.55 8.40 8.25 3hskB1 ALA 285 HA -0.02 0.15 0.44 -0.75 4.34 4.15 3hskB1 ALA 285 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 3hskB1 ALA 286 H 0.01 0.13 -0.20 -0.55 8.40 7.79 3hskB1 ALA 286 HA 0.03 0.10 0.47 -0.75 4.34 4.19 3hskB1 ALA 286 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 3hskB1 SER 287 H -0.03 0.18 -0.36 -0.55 8.46 7.71 3hskB1 SER 287 HA -0.00 0.16 0.45 -0.75 4.49 4.35 3hskB1 SER 287 HB2 -0.04 0.02 -0.39 -0.04 3.95 3.51 3hskB1 SER 287 HB3 -0.07 0.14 -0.01 -0.04 3.93 3.95 3hskB1 LYS 288 H -0.03 0.24 -0.26 -0.55 8.42 7.81 3hskB1 LYS 288 HA -0.01 0.09 0.47 -0.75 4.32 4.11 3hskB1 LYS 288 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 3hskB1 LYS 288 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 3hskB1 LYS 288 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 3hskB1 LYS 288 HG3 -0.05 0.07 -0.08 -0.04 1.46 1.36 3hskB1 LYS 288 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.58 3hskB1 LYS 288 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 3hskB1 LYS 288 HE2 -0.02 -0.04 0.01 -0.04 2.99 2.90 3hskB1 LYS 288 HE3 -0.05 0.06 0.02 -0.04 2.99 2.97 3hskB1 LEU 289 H 0.01 0.26 -0.30 -0.55 8.37 7.79 3hskB1 LEU 289 HA 0.01 0.08 0.56 -0.75 4.35 4.25 3hskB1 LEU 289 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 3hskB1 LEU 289 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.55 3hskB1 LEU 289 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 3hskB1 LEU 289 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.87 3hskB1 LEU 289 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3hskB1 GLY 290 H 0.02 0.16 -0.54 -0.55 8.43 7.52 3hskB1 GLY 290 HA2 0.02 0.09 0.20 -0.51 4.01 3.81 3hskB1 GLY 290 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 3hskB1 CYS 291 H 0.04 0.31 0.03 -0.55 8.50 8.34 3hskB1 CYS 291 HA 0.09 0.04 0.31 -0.75 4.58 4.27 3hskB1 CYS 291 HB2 0.06 0.01 -0.04 -0.04 2.97 2.95 3hskB1 CYS 291 HB3 0.10 -0.15 -0.03 -0.04 2.97 2.85 3hskB1 HIS 292 H 0.22 0.08 0.16 -0.55 8.41 8.33 3hskB1 HIS 292 HA 0.04 0.19 0.26 -0.75 4.63 4.36 3hskB1 HIS 292 HB2 0.05 0.06 0.13 -0.04 3.26 3.45 3hskB1 HIS 292 HB3 0.19 -0.08 0.13 -0.04 3.20 3.39 3hskB1 HIS 292 HD2 0.00 0.05 0.09 -0.04 6.97 7.07 3hskB1 HIS 292 HE1 -0.12 0.03 0.02 -0.04 7.75 7.63 3hskB1 SER 293 H 0.11 -0.02 -0.12 -0.55 8.46 7.89 3hskB1 SER 293 HA -0.16 0.19 0.51 -0.75 4.49 4.28 3hskB1 SER 293 HB2 0.03 -0.07 -0.04 -0.04 3.95 3.82 3hskB1 SER 293 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 3hskB1 ALA 294 H 0.02 0.12 -0.51 -0.55 8.40 7.48 3hskB1 ALA 294 HA -0.00 0.08 0.38 -0.75 4.34 4.04 3hskB1 ALA 294 HB3 0.01 0.01 -0.22 -0.04 1.41 1.17 3hskB1 PRO 295 HA -0.07 0.08 0.60 -0.51 4.44 4.54 3hskB1 PRO 295 HB2 -0.02 0.03 -0.20 -0.04 2.28 2.04 3hskB1 PRO 295 HB3 -0.08 0.44 0.14 -0.04 2.02 2.48 3hskB1 PRO 295 HG2 0.02 -0.09 0.12 -0.04 2.03 2.04 3hskB1 PRO 295 HG3 0.02 -0.01 -0.03 -0.04 2.03 1.97 3hskB1 PRO 295 HD2 0.00 -0.06 0.16 -0.04 3.68 3.74 3hskB1 PRO 295 HD3 -0.02 0.31 0.17 -0.04 3.65 4.08 3hskB1 LYS 296 H -0.05 0.18 0.14 -0.55 8.42 8.13 3hskB1 LYS 296 HA -0.06 0.04 0.52 -0.75 4.32 4.07 3hskB1 GLN 297 H -0.04 0.06 -0.07 -0.55 8.47 7.87 3hskB1 GLN 297 HA 0.05 0.28 0.81 -0.75 4.36 4.74 3hskB1 GLN 297 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 3hskB1 GLN 297 HB3 -0.00 -0.05 0.15 -0.04 2.02 2.07 3hskB1 GLN 297 HG2 0.24 -0.10 0.03 -0.04 2.40 2.54 3hskB1 GLN 297 HG3 0.34 0.05 -0.10 -0.04 2.39 2.65 3hskB1 GLN 297 HE21 0.09 0.51 0.24 -0.04 6.97 7.77 3hskB1 GLN 297 HE22 0.15 0.16 0.14 -0.04 7.69 8.10 3hskB1 THR 298 H 0.02 0.49 -0.09 -0.55 8.28 8.15 3hskB1 THR 298 HA 0.09 -0.04 0.23 -0.75 4.39 3.92 3hskB1 THR 298 HB 0.20 0.10 0.03 -0.04 4.32 4.61 3hskB1 THR 298 HG23 0.16 -0.02 0.05 -0.04 1.22 1.38 3hskB1 ILE 299 H 0.18 0.31 -0.08 -0.55 8.25 8.11 3hskB1 ILE 299 HA 0.15 0.19 1.01 -0.75 4.18 4.78 3hskB1 ILE 299 HB 0.14 0.29 0.08 -0.04 1.89 2.36 3hskB1 ILE 299 HG12 0.11 -0.06 -0.17 -0.04 1.49 1.33 3hskB1 ILE 299 HG13 0.22 -0.12 -0.43 -0.04 1.21 0.83 3hskB1 ILE 299 HG23 0.04 -0.05 -0.28 -0.04 0.93 0.60 3hskB1 ILE 299 HD13 0.09 0.04 -0.05 -0.04 0.88 0.92 3hskB1 HIS 300 H -0.03 0.57 0.33 -0.55 8.41 8.74 3hskB1 HIS 300 HA -0.20 0.21 0.96 -0.75 4.63 4.84 3hskB1 HIS 300 HB2 -2.20 0.06 0.03 -0.04 3.26 1.12 3hskB1 HIS 300 HB3 -0.64 -0.10 0.24 -0.04 3.20 2.65 3hskB1 HIS 300 HD2 -0.11 0.06 0.07 -0.04 6.97 6.94 3hskB1 HIS 300 HE1 -0.05 -0.07 -0.07 -0.04 7.75 7.52 3hskB1 VAL 301 H -0.05 0.24 0.04 -0.55 8.24 7.92 3hskB1 VAL 301 HA -0.15 0.28 1.06 -0.75 4.13 4.57 3hskB1 VAL 301 HB -0.07 0.06 0.09 -0.04 2.12 2.16 3hskB1 VAL 301 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 3hskB1 VAL 301 HG23 -0.05 -0.02 -0.11 -0.04 0.95 0.73 3hskB1 LEU 302 H -0.17 0.66 0.35 -0.55 8.37 8.66 3hskB1 LEU 302 HA -0.23 0.11 0.83 -0.75 4.35 4.30 3hskB1 LEU 302 HB2 -0.12 0.08 -0.08 -0.04 1.64 1.47 3hskB1 LEU 302 HB3 -0.11 -0.14 -0.02 -0.04 1.64 1.33 3hskB1 LEU 302 HG -0.55 0.07 -0.36 -0.04 1.64 0.76 3hskB1 LEU 302 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 3hskB1 LEU 302 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 3hskB1 ASP 303 H -0.07 0.10 0.17 -0.55 8.40 8.05 3hskB1 ASP 303 HA -0.04 0.20 0.66 -0.75 4.63 4.70 3hskB1 ASP 303 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 3hskB1 ASP 303 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 3hskB1 GLN 304 H -0.04 -0.03 -0.00 -0.55 8.47 7.85 3hskB1 GLN 304 HA -0.01 0.17 0.53 -0.75 4.36 4.29 3hskB1 GLN 304 HB2 -0.02 -0.06 0.01 -0.04 2.15 2.04 3hskB1 GLN 304 HB3 -0.01 0.01 0.03 -0.04 2.02 2.02 3hskB1 GLN 304 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 3hskB1 GLN 304 HG3 -0.01 0.04 0.01 -0.04 2.39 2.40 3hskB1 GLN 304 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 3hskB1 GLN 304 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 3hskB1 PRO 305 HA -0.01 0.13 0.34 -0.51 4.44 4.39 3hskB1 PRO 305 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 3hskB1 PRO 305 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 3hskB1 PRO 305 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 3hskB1 PRO 305 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 3hskB1 PRO 305 HD2 -0.01 0.03 0.21 -0.04 3.68 3.87 3hskB1 PRO 305 HD3 -0.01 0.21 0.25 -0.04 3.65 4.06 3hskB1 ASP 306 H -0.01 0.00 -0.48 -0.55 8.40 7.36 3hskB1 ASP 306 HA -0.01 0.27 0.82 -0.75 4.63 4.96 3hskB1 ASP 306 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 3hskB1 ASP 306 HB3 -0.00 0.01 -0.09 -0.04 2.70 2.58 3hskB1 ARG 307 H -0.02 0.44 -0.24 -0.55 8.46 8.09 3hskB1 ARG 307 HA -0.01 0.09 0.61 -0.75 4.34 4.28 3hskB1 ARG 307 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.80 3hskB1 ARG 307 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 3hskB1 ARG 307 HG2 -0.01 -0.13 -0.52 -0.04 1.67 0.98 3hskB1 ARG 307 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3hskB1 ARG 307 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 3hskB1 ARG 307 HD3 0.00 0.02 -0.14 -0.04 3.22 3.07 3hskB1 PRO 308 HA -0.01 -0.03 0.28 -0.51 4.44 4.17 3hskB1 PRO 308 HB2 -0.01 0.01 -0.23 -0.04 2.28 2.02 3hskB1 PRO 308 HB3 -0.01 0.03 -0.07 -0.04 2.02 1.93 3hskB1 PRO 308 HG2 -0.03 -0.01 -0.22 -0.04 2.03 1.73 3hskB1 PRO 308 HG3 -0.03 0.18 -0.22 -0.04 2.03 1.92 3hskB1 PRO 308 HD2 -0.03 0.10 0.10 -0.04 3.68 3.81 3hskB1 PRO 308 HD3 -0.04 0.09 0.09 -0.04 3.65 3.75 3hskB1 GLN 309 H 0.01 0.14 0.11 -0.55 8.47 8.18 3hskB1 GLN 309 HA 0.00 0.31 0.78 -0.75 4.36 4.70 3hskB1 GLN 309 HB2 0.01 -0.13 0.13 -0.04 2.15 2.12 3hskB1 GLN 309 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 3hskB1 GLN 309 HG2 0.00 0.10 0.03 -0.04 2.40 2.49 3hskB1 GLN 309 HG3 0.00 0.09 -0.11 -0.04 2.39 2.33 3hskB1 GLN 309 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.86 3hskB1 GLN 309 HE22 0.00 0.39 0.02 -0.04 7.69 8.06 3hskB1 PRO 310 HA 0.00 0.09 0.30 -0.51 4.44 4.33 3hskB1 PRO 310 HB2 0.01 -0.05 0.12 -0.04 2.28 2.31 3hskB1 PRO 310 HB3 -0.00 0.23 0.19 -0.04 2.02 2.40 3hskB1 PRO 310 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 3hskB1 PRO 310 HG3 0.00 0.13 0.03 -0.04 2.03 2.15 3hskB1 PRO 310 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 3hskB1 PRO 310 HD3 -0.00 0.25 0.16 -0.04 3.65 4.02 3hskB1 ARG 311 H 0.01 0.15 -0.07 -0.55 8.46 8.00 3hskB1 ARG 311 HA 0.02 0.11 0.49 -0.75 4.34 4.20 3hskB1 ARG 311 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 3hskB1 ARG 311 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 3hskB1 ARG 311 HG2 0.01 0.04 -0.14 -0.04 1.67 1.54 3hskB1 ARG 311 HG3 0.01 -0.01 0.11 -0.04 1.67 1.74 3hskB1 ARG 311 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 3hskB1 ARG 311 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 3hskB1 LEU 312 H 0.02 0.06 -0.24 -0.55 8.37 7.66 3hskB1 LEU 312 HA 0.02 0.15 0.59 -0.75 4.35 4.37 3hskB1 LEU 312 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 3hskB1 LEU 312 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 3hskB1 LEU 312 HG 0.01 -0.06 0.00 -0.04 1.64 1.55 3hskB1 LEU 312 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 3hskB1 LEU 312 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 3hskB1 ASP 313 H 0.05 0.39 -0.20 -0.55 8.40 8.09 3hskB1 ASP 313 HA 0.08 0.18 0.84 -0.75 4.63 4.97 3hskB1 ASP 313 HB2 0.08 0.14 -0.01 -0.04 2.71 2.88 3hskB1 ASP 313 HB3 0.15 0.03 0.04 -0.04 2.70 2.87 3hskB1 ARG 314 H 0.07 0.29 -0.07 -0.55 8.46 8.20 3hskB1 ARG 314 HA 0.23 0.13 0.35 -0.75 4.34 4.29 3hskB1 ARG 314 HB2 0.07 -0.12 0.03 -0.04 1.90 1.84 3hskB1 ARG 314 HB3 0.05 0.21 0.16 -0.04 1.80 2.18 3hskB1 ARG 314 HG2 0.03 0.08 0.15 -0.04 1.67 1.90 3hskB1 ARG 314 HG3 0.03 -0.03 -0.13 -0.04 1.67 1.51 3hskB1 ARG 314 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.03 3hskB1 ARG 314 HD3 0.01 0.16 -0.05 -0.04 3.22 3.30 3hskB1 ASP 315 H 0.04 0.12 -0.13 -0.55 8.40 7.88 3hskB1 ASP 315 HA 0.01 0.14 0.65 -0.75 4.63 4.68 3hskB1 ASP 315 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 3hskB1 ASP 315 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 3hskB1 ARG 316 H 0.04 0.07 -0.11 -0.55 8.46 7.90 3hskB1 ARG 316 HA 0.01 0.09 0.35 -0.75 4.34 4.04 3hskB1 ARG 316 HB2 0.03 0.00 0.11 -0.04 1.90 2.00 3hskB1 ARG 316 HB3 0.05 0.02 0.14 -0.04 1.80 1.97 3hskB1 ARG 316 HG2 0.08 0.04 -0.30 -0.04 1.67 1.46 3hskB1 ARG 316 HG3 0.04 0.00 0.02 -0.04 1.67 1.69 3hskB1 ARG 316 HD2 0.05 0.00 0.03 -0.04 3.22 3.27 3hskB1 ARG 316 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 3hskB1 ASP 317 H 0.04 0.38 -0.40 -0.55 8.40 7.87 3hskB1 ASP 317 HA 0.24 0.20 0.86 -0.75 4.63 5.18 3hskB1 ASP 317 HB2 0.14 0.27 0.08 -0.04 2.71 3.17 3hskB1 ASP 317 HB3 -0.05 -0.04 0.09 -0.04 2.70 2.66 3hskB1 SER 318 H -0.08 0.41 -0.50 -0.55 8.46 7.74 3hskB1 SER 318 HA -0.16 -0.02 0.30 -0.75 4.49 3.86 3hskB1 SER 318 HB2 -0.03 -0.16 0.15 -0.04 3.95 3.87 3hskB1 SER 318 HB3 -0.01 0.22 0.30 -0.04 3.93 4.39 3hskB1 GLY 319 H -0.22 0.06 -0.58 -0.55 8.43 7.14 3hskB1 GLY 319 HA2 -0.14 0.15 0.68 -0.51 4.01 4.19 3hskB1 GLY 319 HA3 -0.25 -0.01 0.22 -0.51 4.01 3.46 3hskB1 TYR 320 H -0.13 0.37 -0.17 -0.55 8.29 7.80 3hskB1 TYR 320 HA -0.02 0.23 0.81 -0.75 4.56 4.82 3hskB1 TYR 320 HB2 -0.01 -0.04 -0.15 -0.04 3.06 2.81 3hskB1 TYR 320 HB3 0.07 0.12 -0.01 -0.04 2.98 3.13 3hskB1 TYR 320 HD2 -0.12 0.22 -0.10 -0.04 7.15 7.11 3hskB1 TYR 320 HE2 -0.18 0.03 -0.01 -0.04 6.85 6.64 3hskB1 GLY 321 H 0.18 0.43 0.26 -0.55 8.43 8.76 3hskB1 GLY 321 HA2 0.12 -0.07 0.60 -0.51 4.01 4.15 3hskB1 GLY 321 HA3 0.13 0.04 0.37 -0.51 4.01 4.04 3hskB1 VAL 322 H 0.21 0.45 0.22 -0.55 8.24 8.57 3hskB1 VAL 322 HA 0.10 0.19 0.74 -0.75 4.13 4.40 3hskB1 VAL 322 HB 0.01 0.06 -0.01 -0.04 2.12 2.14 3hskB1 VAL 322 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 3hskB1 VAL 322 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3hskB1 SER 323 H 0.00 0.46 0.28 -0.55 8.46 8.65 3hskB1 SER 323 HA -0.01 0.24 0.96 -0.75 4.49 4.93 3hskB1 SER 323 HB2 0.04 -0.12 0.09 -0.04 3.95 3.93 3hskB1 SER 323 HB3 -0.02 0.03 0.06 -0.04 3.93 3.95 3hskB1 VAL 324 H -0.09 0.71 0.29 -0.55 8.24 8.61 3hskB1 VAL 324 HA -0.03 0.32 1.19 -0.75 4.13 4.85 3hskB1 VAL 324 HB -0.04 -0.05 0.02 -0.04 2.12 2.02 3hskB1 VAL 324 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 3hskB1 VAL 324 HG23 -0.00 -0.01 -0.28 -0.04 0.95 0.62 3hskB1 GLY 325 H -0.04 0.81 0.47 -0.55 8.43 9.13 3hskB1 GLY 325 HA2 -0.06 0.20 1.07 -0.51 4.01 4.72 3hskB1 GLY 325 HA3 -0.05 0.33 0.51 -0.51 4.01 4.29 3hskB1 ARG 326 H -0.03 0.27 0.19 -0.55 8.46 8.34 3hskB1 ARG 326 HA -0.01 0.05 0.30 -0.75 4.34 3.93 3hskB1 ARG 326 HB2 -0.01 -0.02 -0.08 -0.04 1.90 1.75 3hskB1 ARG 326 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.89 3hskB1 ARG 326 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 3hskB1 ARG 326 HG3 -0.02 0.08 -0.19 -0.04 1.67 1.51 3hskB1 ARG 326 HD2 -0.01 0.07 0.00 -0.04 3.22 3.24 3hskB1 ARG 326 HD3 -0.01 -0.09 -0.07 -0.04 3.22 3.01 3hskB1 ILE 327 H -0.02 0.05 -0.22 -0.55 8.25 7.51 3hskB1 ILE 327 HA 0.01 0.25 0.62 -0.75 4.18 4.31 3hskB1 ILE 327 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 3hskB1 ILE 327 HG12 -0.03 0.03 -0.12 -0.04 1.49 1.33 3hskB1 ILE 327 HG13 -0.03 -0.06 -0.24 -0.04 1.21 0.84 3hskB1 ILE 327 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.63 3hskB1 ILE 327 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.70 3hskB1 ARG 328 H 0.08 0.68 0.47 -0.55 8.46 9.14 3hskB1 ARG 328 HA 0.09 0.02 0.80 -0.75 4.34 4.49 3hskB1 ARG 328 HB2 0.04 -0.06 0.10 -0.04 1.90 1.94 3hskB1 ARG 328 HB3 0.03 0.01 -0.27 -0.04 1.80 1.52 3hskB1 ARG 328 HG2 0.04 0.13 0.10 -0.04 1.67 1.90 3hskB1 ARG 328 HG3 0.03 0.09 -0.09 -0.04 1.67 1.65 3hskB1 ARG 328 HD2 0.01 -0.08 -0.05 -0.04 3.22 3.06 3hskB1 ARG 328 HD3 0.01 0.11 -0.07 -0.04 3.22 3.23 3hskB1 GLU 329 H 0.10 0.05 0.20 -0.55 8.60 8.39 3hskB1 GLU 329 HA -0.04 0.17 0.70 -0.75 4.29 4.37 3hskB1 GLU 329 HB2 0.01 -0.09 0.18 -0.04 2.09 2.14 3hskB1 GLU 329 HB3 -0.07 0.18 0.05 -0.04 1.99 2.10 3hskB1 GLU 329 HG2 -0.14 0.14 0.15 -0.04 2.34 2.45 3hskB1 GLU 329 HG3 0.11 -0.14 0.15 -0.04 2.34 2.41 3hskB1 ASP 330 H -0.20 0.77 0.20 -0.55 8.40 8.62 3hskB1 ASP 330 HA -0.04 0.12 0.77 -0.75 4.63 4.73 3hskB1 ASP 330 HB2 -0.04 -0.04 -0.50 -0.04 2.71 2.08 3hskB1 ASP 330 HB3 -0.11 0.20 -0.72 -0.04 2.70 2.02 3hskB1 SER 331 H -0.04 0.02 0.10 -0.55 8.46 7.99 3hskB1 SER 331 HA -0.05 0.24 0.78 -0.75 4.49 4.71 3hskB1 SER 331 HB2 -0.03 0.02 0.03 -0.04 3.95 3.93 3hskB1 SER 331 HB3 -0.03 0.02 0.00 -0.04 3.93 3.89 3hskB1 LEU 332 H -0.05 -0.13 0.02 -0.55 8.37 7.67 3hskB1 LEU 332 HA -0.04 0.22 0.87 -0.75 4.35 4.64 3hskB1 LEU 332 HB2 -0.03 0.00 0.00 -0.04 1.64 1.58 3hskB1 LEU 332 HB3 -0.03 -0.11 0.09 -0.04 1.64 1.54 3hskB1 LEU 332 HG -0.03 0.04 -0.39 -0.04 1.64 1.22 3hskB1 LEU 332 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 3hskB1 LEU 332 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 3hskB1 LEU 333 H -0.06 -0.09 -0.05 -0.55 8.37 7.63 3hskB1 LEU 333 HA -0.07 0.23 0.65 -0.75 4.35 4.40 3hskB1 LEU 333 HB2 -0.07 -0.03 -0.06 -0.04 1.64 1.45 3hskB1 LEU 333 HB3 -0.08 -0.02 -0.29 -0.04 1.64 1.21 3hskB1 LEU 333 HG -0.04 -0.09 -0.19 -0.04 1.64 1.28 3hskB1 LEU 333 HD13 -0.05 -0.00 -0.37 -0.04 0.93 0.47 3hskB1 LEU 333 HD23 -0.04 0.05 -0.22 -0.04 0.89 0.64 3hskB1 ASP 334 H -0.14 0.35 0.28 -0.55 8.40 8.35 3hskB1 ASP 334 HA -0.34 0.17 0.66 -0.75 4.63 4.36 3hskB1 ASP 334 HB2 -0.13 0.12 0.33 -0.04 2.71 2.99 3hskB1 ASP 334 HB3 -0.65 0.02 0.06 -0.04 2.70 2.09 3hskB1 PHE 335 H -0.05 0.45 0.33 -0.55 8.34 8.52 3hskB1 PHE 335 HA -0.02 0.17 1.05 -0.75 4.62 5.07 3hskB1 PHE 335 HB2 -0.04 -0.04 -0.03 -0.04 3.15 3.00 3hskB1 PHE 335 HB3 -0.02 0.11 -0.01 -0.04 3.06 3.09 3hskB1 PHE 335 HD2 0.02 0.01 -0.21 -0.04 7.28 7.06 3hskB1 PHE 335 HE2 0.07 -0.09 -0.14 -0.04 7.38 7.19 3hskB1 PHE 335 HZ -0.07 0.31 -0.42 -0.04 7.32 7.10 3hskB1 LYS 336 H 0.12 0.69 0.28 -0.55 8.42 8.95 3hskB1 LYS 336 HA 0.04 0.26 0.83 -0.75 4.32 4.69 3hskB1 LYS 336 HB2 0.01 0.02 0.18 -0.04 1.87 2.04 3hskB1 LYS 336 HB3 0.00 -0.12 0.15 -0.04 1.79 1.78 3hskB1 LYS 336 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3hskB1 LYS 336 HG3 0.02 0.08 -0.03 -0.04 1.46 1.49 3hskB1 LYS 336 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 3hskB1 LYS 336 HD3 -0.01 -0.11 -0.02 -0.04 1.68 1.50 3hskB1 LYS 336 HE2 -0.01 -0.00 0.05 -0.04 2.99 2.99 3hskB1 LYS 336 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 3hskB1 MET 337 H 0.01 0.47 0.36 -0.55 8.47 8.76 3hskB1 MET 337 HA 0.01 0.27 0.50 -0.75 4.52 4.54 3hskB1 MET 337 HB2 -0.01 0.10 -0.02 -0.04 2.15 2.18 3hskB1 MET 337 HB3 0.01 0.04 -0.24 -0.04 2.03 1.80 3hskB1 MET 337 HG2 0.00 -0.06 -0.20 -0.04 2.63 2.32 3hskB1 MET 337 HG3 -0.01 0.00 -0.32 -0.04 2.56 2.19 3hskB1 MET 337 HE3 -0.01 0.00 -0.27 -0.04 2.10 1.79 3hskB1 VAL 338 H -0.01 0.79 0.28 -0.55 8.24 8.74 3hskB1 VAL 338 HA -0.01 0.20 1.01 -0.75 4.13 4.58 3hskB1 VAL 338 HB -0.02 0.02 0.03 -0.04 2.12 2.11 3hskB1 VAL 338 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.69 3hskB1 VAL 338 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 3hskB1 VAL 339 H -0.02 0.62 0.39 -0.55 8.24 8.68 3hskB1 VAL 339 HA -0.03 0.30 1.11 -0.75 4.13 4.76 3hskB1 VAL 339 HB -0.02 -0.13 0.09 -0.04 2.12 2.03 3hskB1 VAL 339 HG13 -0.02 0.05 -0.16 -0.04 0.97 0.80 3hskB1 VAL 339 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 3hskB1 LEU 340 H -0.06 0.85 0.38 -0.55 8.37 9.00 3hskB1 LEU 340 HA -0.08 0.31 1.05 -0.75 4.35 4.88 3hskB1 LEU 340 HB2 -0.06 -0.02 -0.14 -0.04 1.64 1.38 3hskB1 LEU 340 HB3 -0.10 -0.02 0.11 -0.04 1.64 1.59 3hskB1 LEU 340 HG -0.42 0.13 -0.36 -0.04 1.64 0.95 3hskB1 LEU 340 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.65 3hskB1 LEU 340 HD23 0.03 -0.03 -0.30 -0.04 0.89 0.56 3hskB1 SER 341 H -0.11 0.46 0.23 -0.55 8.46 8.49 3hskB1 SER 341 HA -0.14 0.27 0.71 -0.75 4.49 4.58 3hskB1 SER 341 HB2 -0.06 -0.01 0.01 -0.04 3.95 3.85 3hskB1 SER 341 HB3 -0.02 0.05 0.05 -0.04 3.93 3.96 3hskB1 HIS 342 H -0.01 0.54 0.23 -0.55 8.41 8.63 3hskB1 HIS 342 HA -0.03 0.05 0.95 -0.75 4.63 4.85 3hskB1 HIS 342 HB2 0.03 0.32 0.21 -0.04 3.26 3.79 3hskB1 HIS 342 HB3 0.01 -0.04 0.09 -0.04 3.20 3.22 3hskB1 HIS 342 HD2 0.11 -0.05 -0.75 -0.04 6.97 6.23 3hskB1 HIS 342 HE1 0.05 0.00 -0.26 -0.04 7.75 7.50 3hskB1 ASN 343 H -0.04 0.19 0.10 -0.55 8.53 8.23 3hskB1 ASN 343 HA -0.07 -0.07 0.26 -0.75 4.76 4.13 3hskB1 ASN 343 HB2 -0.12 -0.04 0.16 -0.04 2.88 2.85 3hskB1 ASN 343 HB3 -0.07 0.12 0.06 -0.04 2.79 2.85 3hskB1 ASN 343 HD21 -0.12 0.03 0.07 -0.04 7.03 6.97 3hskB1 ASN 343 HD22 -0.23 -0.06 0.06 -0.04 7.74 7.48 3hskB1 THR 344 H -0.00 0.14 -0.18 -0.55 8.28 7.69 3hskB1 THR 344 HA -0.06 -0.04 0.38 -0.75 4.39 3.92 3hskB1 THR 344 HB -0.02 0.30 0.11 -0.04 4.32 4.67 3hskB1 THR 344 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 3hskB1 ILE 345 H 0.02 0.32 -0.17 -0.55 8.25 7.86 3hskB1 ILE 345 HA -0.02 0.20 0.64 -0.75 4.18 4.24 3hskB1 ILE 345 HB 0.06 0.06 0.12 -0.04 1.89 2.09 3hskB1 ILE 345 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.34 3hskB1 ILE 345 HG13 0.01 0.06 -0.59 -0.04 1.21 0.65 3hskB1 ILE 345 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 3hskB1 ILE 345 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 3hskB1 ILE 346 H 0.01 0.40 0.14 -0.55 8.25 8.25 3hskB1 ILE 346 HA 0.00 0.22 0.61 -0.75 4.18 4.26 3hskB1 ILE 346 HB 0.01 -0.10 0.02 -0.04 1.89 1.79 3hskB1 ILE 346 HG12 0.03 0.21 0.12 -0.04 1.49 1.81 3hskB1 ILE 346 HG13 -0.01 -0.17 -0.22 -0.04 1.21 0.77 3hskB1 ILE 346 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 3hskB1 ILE 346 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 3hskB1 GLY 347 H -0.05 0.30 -0.04 -0.55 8.43 8.10 3hskB1 GLY 347 HA2 -0.06 -0.09 0.59 -0.51 4.01 3.94 3hskB1 GLY 347 HA3 -0.10 0.07 0.38 -0.51 4.01 3.85 3hskB1 ALA 348 H -0.13 0.05 0.15 -0.55 8.40 7.93 3hskB1 ALA 348 HA -0.09 0.18 0.17 -0.75 4.34 3.86 3hskB1 ALA 348 HB3 -0.14 -0.00 0.09 -0.04 1.41 1.32 3hskB1 ALA 349 H -0.43 0.03 -0.15 -0.55 8.40 7.31 3hskB1 ALA 349 HA -1.67 0.07 0.36 -0.75 4.34 2.34 3hskB1 ALA 349 HB3 -0.50 0.03 -0.16 -0.04 1.41 0.74 3hskB1 GLY 350 H -0.22 0.04 -0.22 -0.55 8.43 7.49 3hskB1 GLY 350 HA2 -0.13 0.02 0.40 -0.51 4.01 3.79 3hskB1 GLY 350 HA3 -0.10 0.37 0.23 -0.51 4.01 4.01 3hskB1 ALA 351 H -0.10 0.56 -0.32 -0.55 8.40 8.00 3hskB1 ALA 351 HA 0.00 0.06 0.49 -0.75 4.34 4.14 3hskB1 ALA 351 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 3hskB1 GLY 352 H -0.03 0.52 -0.20 -0.55 8.43 8.17 3hskB1 GLY 352 HA2 0.24 -0.01 0.34 -0.51 4.01 4.07 3hskB1 GLY 352 HA3 0.32 0.05 0.27 -0.51 4.01 4.14 3hskB1 ILE 353 H -0.11 0.59 -0.14 -0.55 8.25 8.04 3hskB1 ILE 353 HA -0.12 0.02 0.40 -0.75 4.18 3.73 3hskB1 ILE 353 HB -0.18 0.13 0.10 -0.04 1.89 1.90 3hskB1 ILE 353 HG12 -0.42 0.05 -0.11 -0.04 1.49 0.97 3hskB1 ILE 353 HG13 -0.57 -0.05 -0.04 -0.04 1.21 0.51 3hskB1 ILE 353 HG23 -0.22 -0.00 -0.19 -0.04 0.93 0.48 3hskB1 ILE 353 HD13 -0.29 -0.00 -0.08 -0.04 0.88 0.47 3hskB1 LEU 354 H 0.01 0.51 -0.25 -0.55 8.37 8.09 3hskB1 LEU 354 HA 0.09 -0.05 0.37 -0.75 4.35 4.01 3hskB1 LEU 354 HB2 0.02 0.14 0.03 -0.04 1.64 1.79 3hskB1 LEU 354 HB3 0.04 0.11 0.08 -0.04 1.64 1.84 3hskB1 LEU 354 HG 0.06 -0.02 -0.21 -0.04 1.64 1.43 3hskB1 LEU 354 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.82 3hskB1 LEU 354 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 3hskB1 ILE 355 H 0.12 0.54 -0.21 -0.55 8.25 8.15 3hskB1 ILE 355 HA 0.11 -0.01 0.44 -0.75 4.18 3.97 3hskB1 ILE 355 HB 0.18 0.12 0.11 -0.04 1.89 2.26 3hskB1 ILE 355 HG12 0.09 -0.06 -0.05 -0.04 1.49 1.43 3hskB1 ILE 355 HG13 0.09 0.07 0.00 -0.04 1.21 1.34 3hskB1 ILE 355 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.86 3hskB1 ILE 355 HD13 0.11 -0.00 -0.18 -0.04 0.88 0.76 3hskB1 ALA 356 H 0.24 0.57 -0.16 -0.55 8.40 8.51 3hskB1 ALA 356 HA 0.19 0.03 0.36 -0.75 4.34 4.18 3hskB1 ALA 356 HB3 0.32 0.02 0.04 -0.04 1.41 1.76 3hskB1 GLU 357 H 0.24 0.51 -0.25 -0.55 8.60 8.55 3hskB1 GLU 357 HA 0.21 0.04 0.49 -0.75 4.29 4.28 3hskB1 GLU 357 HB2 0.16 0.13 0.17 -0.04 2.09 2.50 3hskB1 GLU 357 HB3 0.16 -0.09 0.03 -0.04 1.99 2.05 3hskB1 GLU 357 HG2 0.32 0.00 0.02 -0.04 2.34 2.64 3hskB1 GLU 357 HG3 0.33 0.24 -0.02 -0.04 2.34 2.86 3hskB1 ILE 358 H 0.13 0.54 -0.11 -0.55 8.25 8.25 3hskB1 ILE 358 HA 0.07 0.04 0.50 -0.75 4.18 4.04 3hskB1 ILE 358 HB 0.09 0.10 0.18 -0.04 1.89 2.22 3hskB1 ILE 358 HG12 0.06 -0.04 0.02 -0.04 1.49 1.49 3hskB1 ILE 358 HG13 0.08 0.04 0.07 -0.04 1.21 1.36 3hskB1 ILE 358 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 3hskB1 ILE 358 HD13 0.07 -0.03 -0.05 -0.04 0.88 0.83 3hskB1 LEU 359 H 0.12 0.76 -0.01 -0.55 8.37 8.69 3hskB1 LEU 359 HA 0.07 -0.01 0.35 -0.75 4.35 4.01 3hskB1 LEU 359 HB2 0.15 0.08 0.09 -0.04 1.64 1.92 3hskB1 LEU 359 HB3 0.16 0.11 -0.14 -0.04 1.64 1.72 3hskB1 LEU 359 HG 0.14 0.11 -0.08 -0.04 1.64 1.77 3hskB1 LEU 359 HD13 0.24 0.01 -0.18 -0.04 0.93 0.97 3hskB1 LEU 359 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 3hskB1 LYS 360 H 0.12 0.52 -0.34 -0.55 8.42 8.17 3hskB1 LYS 360 HA 0.06 -0.06 0.46 -0.75 4.32 4.03 3hskB1 ALA 361 H 0.06 0.47 -0.12 -0.55 8.40 8.26 3hskB1 ALA 361 HA 0.02 0.06 0.51 -0.75 4.34 4.17 3hskB1 ALA 361 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 3hskB1 LYS 362 H 0.04 0.51 -0.21 -0.55 8.42 8.21 3hskB1 LYS 362 HA 0.02 0.12 0.56 -0.75 4.32 4.27 3hskB1 ASN 363 H 0.03 0.29 -0.74 -0.55 8.53 7.55 3hskB1 ASN 363 HA 0.03 0.06 0.25 -0.75 4.76 4.34 3hskB1 ASN 363 HB2 0.01 0.10 -0.29 -0.04 2.88 2.66 3hskB1 ASN 363 HB3 0.02 -0.04 0.19 -0.04 2.79 2.92 3hskB1 ASN 363 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 3hskB1 ASN 363 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3hskB1 ILE 364 H 0.04 0.31 -0.29 -0.55 8.25 7.76 3hskB1 ILE 364 HA 0.05 0.13 0.70 -0.75 4.18 4.30 3hskB1 ILE 364 HB 0.05 -0.02 -0.05 -0.04 1.89 1.83 3hskB1 ILE 364 HG12 -0.04 0.00 -0.06 -0.04 1.49 1.35 3hskB1 ILE 364 HG13 0.01 0.08 -0.21 -0.04 1.21 1.05 3hskB1 ILE 364 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 3hskB1 ILE 364 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 3hskB1 ILE 365 H 0.08 0.37 -0.23 -0.55 8.25 7.91 3hskB1 ILE 365 HA 0.09 -0.03 -0.05 -0.75 4.18 3.44 3hskB1 ILE 365 HB 0.06 0.13 -0.36 -0.04 1.89 1.68 3hskB1 ILE 365 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.44 3hskB1 ILE 365 HG13 0.04 -0.09 -0.20 -0.04 1.21 0.92 3hskB1 ILE 365 HG23 0.03 0.00 0.01 -0.04 0.93 0.93 3hskB1 ILE 365 HD13 0.02 0.03 -0.10 -0.04 0.88 0.79