============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 10 1.000 -13.276 -3.123 -54.931 -99.200 -91.000 HIS 20 0.900 -23.702 -24.437 -61.276 -99.200 -91.000 PHE 32 1.000 -35.188 -22.004 -53.390 -99.200 -91.000 TYR 43 0.840 -15.361 -12.715 -56.108 -99.200 -91.000 HIS 44 0.900 -18.371 -18.185 -49.614 -99.200 -91.000 HIS 85 0.900 -8.815 -13.430 -32.483 -99.200 -91.000 HIS 86 0.900 -17.567 -11.963 -27.852 -99.200 -91.000 HIS 102 0.900 0.420 4.106 -29.991 -99.200 -91.000 TYR 117 0.840 -27.180 3.461 -37.562 -99.200 -91.000 HIS 133 0.900 -7.849 14.186 -43.292 -99.200 -91.000 TYR 189 0.840 -40.510 -4.464 -37.740 -99.200 -91.000 PHE 190 1.000 -32.268 -8.407 -31.101 -99.200 -91.000 PHE 205 1.000 -20.890 -14.005 -24.150 -99.200 -91.000 PHE 218 1.000 -25.438 -14.349 -39.536 -99.200 -91.000 PHE 226 1.000 -38.809 -9.903 -51.081 -99.200 -91.000 HIS 228 0.900 -39.122 -3.186 -41.075 -99.200 -91.000 HIS 244 0.900 -32.104 17.529 -48.900 -99.200 -91.000 HIS 253 0.900 -23.811 7.098 -60.737 -99.200 -91.000 HIS 257 0.900 -27.546 -4.863 -47.280 -99.200 -91.000 HIS 276 0.900 -29.510 5.627 -66.825 -99.200 -91.000 PHE 278 1.000 -31.605 -0.561 -57.870 -99.200 -91.000 PHE 300 1.000 -21.831 0.026 -59.635 -99.200 -91.000 TRP 301 1.040 -15.558 7.657 -55.390 -99.200 -91.000 TRP6 301 1.020 -17.496 8.541 -54.352 -99.200 -91.000 TYR 315 0.840 -34.383 -3.334 -43.422 -99.200 -91.000 TRP 321 1.040 -34.689 3.438 -41.185 -99.200 -91.000 TRP6 321 1.020 -35.998 2.224 -39.604 -99.200 -91.000 TYR 326 0.840 -20.358 12.641 -51.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h78A1 GLY 1 HA2 0.00 -0.11 -0.16 -0.51 4.01 3.24 3h78A1 GLY 1 HA3 0.01 -0.26 -0.28 -0.51 4.01 2.97 3h78A1 ASN 2 H 0.00 0.55 0.11 -0.55 8.53 8.65 3h78A1 ASN 2 HA 0.02 0.10 0.61 -0.75 4.76 4.73 3h78A1 ASN 2 HB2 -0.01 0.14 0.18 -0.04 2.88 3.14 3h78A1 ASN 2 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 3h78A1 ASN 2 HD21 -0.01 0.10 -0.07 -0.04 7.03 7.00 3h78A1 ASN 2 HD22 -0.04 0.44 -0.22 -0.04 7.74 7.88 3h78A1 PRO 3 HA 0.05 0.15 0.61 -0.51 4.44 4.73 3h78A1 PRO 3 HB2 0.06 -0.10 -0.02 -0.04 2.28 2.18 3h78A1 PRO 3 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 3h78A1 PRO 3 HG2 0.03 -0.05 0.11 -0.04 2.03 2.07 3h78A1 PRO 3 HG3 0.02 0.08 0.09 -0.04 2.03 2.18 3h78A1 PRO 3 HD2 0.04 0.07 0.25 -0.04 3.68 4.00 3h78A1 PRO 3 HD3 0.02 0.26 0.31 -0.04 3.65 4.20 3h78A1 ILE 4 H 0.09 0.70 0.30 -0.55 8.25 8.79 3h78A1 ILE 4 HA 0.34 0.09 0.94 -0.75 4.18 4.79 3h78A1 ILE 4 HB 0.23 0.04 -0.04 -0.04 1.89 2.08 3h78A1 ILE 4 HG12 0.09 0.20 -0.11 -0.04 1.49 1.63 3h78A1 ILE 4 HG13 0.11 -0.19 -0.10 -0.04 1.21 0.99 3h78A1 ILE 4 HG23 0.09 0.02 -0.07 -0.04 0.93 0.93 3h78A1 ILE 4 HD13 0.11 0.01 -0.06 -0.04 0.88 0.90 3h78A1 LEU 5 H 0.34 0.18 0.06 -0.55 8.37 8.40 3h78A1 LEU 5 HA -0.09 0.14 0.83 -0.75 4.35 4.47 3h78A1 LEU 5 HB2 -0.39 0.04 0.13 -0.04 1.64 1.39 3h78A1 LEU 5 HB3 -0.53 -0.01 -0.00 -0.04 1.64 1.06 3h78A1 LEU 5 HG -0.50 -0.02 -0.08 -0.04 1.64 1.00 3h78A1 LEU 5 HD13 -0.63 -0.01 -0.11 -0.04 0.93 0.14 3h78A1 LEU 5 HD23 -0.18 -0.00 -0.15 -0.04 0.89 0.53 3h78A1 ALA 6 H 0.00 0.49 0.22 -0.55 8.40 8.57 3h78A1 ALA 6 HA 0.10 0.08 0.34 -0.75 4.34 4.10 3h78A1 ALA 6 HB3 0.05 -0.00 -0.00 -0.04 1.41 1.42 3h78A1 GLY 7 H -0.11 0.19 0.04 -0.55 8.43 8.00 3h78A1 GLY 7 HA2 -0.07 0.18 0.42 -0.51 4.01 4.03 3h78A1 GLY 7 HA3 -0.07 0.19 0.26 -0.51 4.01 3.89 3h78A1 LEU 8 H -0.17 0.32 0.18 -0.55 8.37 8.16 3h78A1 LEU 8 HA -0.20 0.20 1.03 -0.75 4.35 4.63 3h78A1 LEU 8 HB2 -0.42 0.07 0.06 -0.04 1.64 1.31 3h78A1 LEU 8 HB3 -0.23 -0.03 0.10 -0.04 1.64 1.44 3h78A1 LEU 8 HG -0.54 -0.03 -0.02 -0.04 1.64 1.02 3h78A1 LEU 8 HD13 -1.69 -0.03 -0.32 -0.04 0.93 -1.15 3h78A1 LEU 8 HD23 -0.67 0.01 -0.19 -0.04 0.89 0.00 3h78A1 GLY 9 H -0.05 0.55 0.39 -0.55 8.43 8.77 3h78A1 GLY 9 HA2 0.02 0.16 0.60 -0.51 4.01 4.27 3h78A1 GLY 9 HA3 -0.04 0.13 0.37 -0.51 4.01 3.96 3h78A1 PHE 10 H -0.20 0.35 0.25 -0.55 8.34 8.19 3h78A1 PHE 10 HA -0.04 0.19 0.81 -0.75 4.62 4.83 3h78A1 PHE 10 HB2 -0.03 -0.02 0.20 -0.04 3.15 3.25 3h78A1 PHE 10 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.96 3h78A1 PHE 10 HD2 -0.04 -0.04 -0.23 -0.04 7.28 6.93 3h78A1 PHE 10 HE2 -0.05 0.05 -0.09 -0.04 7.38 7.24 3h78A1 PHE 10 HZ -0.04 0.03 -0.04 -0.04 7.32 7.23 3h78A1 SER 11 H 0.11 0.55 0.36 -0.55 8.46 8.94 3h78A1 SER 11 HA -0.19 0.16 0.78 -0.75 4.49 4.48 3h78A1 SER 11 HB2 -0.09 0.00 -0.17 -0.04 3.95 3.65 3h78A1 SER 11 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 3h78A1 LEU 12 H -0.06 0.27 0.16 -0.55 8.37 8.20 3h78A1 LEU 12 HA 0.01 0.13 0.91 -0.75 4.35 4.64 3h78A1 LEU 12 HB2 -0.21 0.02 0.03 -0.04 1.64 1.43 3h78A1 LEU 12 HB3 -0.34 0.13 0.06 -0.04 1.64 1.44 3h78A1 LEU 12 HG 0.14 -0.12 -0.23 -0.04 1.64 1.39 3h78A1 LEU 12 HD13 -0.38 0.01 -0.06 -0.04 0.93 0.47 3h78A1 LEU 12 HD23 -0.02 0.00 0.09 -0.04 0.89 0.92 3h78A1 PRO 13 HA 0.06 0.05 0.43 -0.51 4.44 4.47 3h78A1 PRO 13 HB2 0.18 0.15 -0.44 -0.04 2.28 2.12 3h78A1 PRO 13 HB3 0.10 -0.09 -0.20 -0.04 2.02 1.79 3h78A1 PRO 13 HG2 0.19 0.08 -0.58 -0.04 2.03 1.67 3h78A1 PRO 13 HG3 0.09 -0.07 -0.18 -0.04 2.03 1.84 3h78A1 PRO 13 HD2 0.15 0.19 0.08 -0.04 3.68 4.06 3h78A1 PRO 13 HD3 0.07 0.10 -0.03 -0.04 3.65 3.75 3h78A1 LYS 14 H 0.08 0.04 0.11 -0.55 8.42 8.09 3h78A1 LYS 14 HA 0.12 0.16 0.42 -0.75 4.32 4.27 3h78A1 LYS 14 HB2 0.06 -0.05 0.11 -0.04 1.87 1.95 3h78A1 LYS 14 HB3 0.06 0.03 0.04 -0.04 1.79 1.88 3h78A1 LYS 14 HG2 0.04 -0.06 0.07 -0.04 1.46 1.47 3h78A1 LYS 14 HG3 0.03 -0.01 0.05 -0.04 1.46 1.49 3h78A1 LYS 14 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 3h78A1 LYS 14 HD3 0.03 0.06 -0.03 -0.04 1.68 1.70 3h78A1 LYS 14 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 3h78A1 LYS 14 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3h78A1 ARG 15 H 0.11 0.07 -0.07 -0.55 8.46 8.02 3h78A1 ARG 15 HA 0.03 0.06 0.36 -0.75 4.34 4.04 3h78A1 ARG 15 HB2 0.05 -0.07 0.06 -0.04 1.90 1.89 3h78A1 ARG 15 HB3 0.06 0.17 0.14 -0.04 1.80 2.13 3h78A1 ARG 15 HG2 -0.01 -0.00 -0.29 -0.04 1.67 1.32 3h78A1 ARG 15 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.62 3h78A1 ARG 15 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 3h78A1 ARG 15 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 3h78A1 GLN 16 H -0.09 0.15 0.25 -0.55 8.47 8.23 3h78A1 GLN 16 HA -0.68 0.21 0.84 -0.75 4.36 3.97 3h78A1 GLN 16 HB2 -0.33 0.06 0.11 -0.04 2.15 1.95 3h78A1 GLN 16 HB3 -0.20 -0.07 0.15 -0.04 2.02 1.86 3h78A1 GLN 16 HG2 -0.32 -0.05 -0.10 -0.04 2.40 1.89 3h78A1 GLN 16 HG3 -1.06 0.10 -0.01 -0.04 2.39 1.38 3h78A1 GLN 16 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3h78A1 GLN 16 HE22 -0.11 0.03 -0.02 -0.04 7.69 7.55 3h78A1 VAL 17 H -0.34 0.94 0.42 -0.55 8.24 8.71 3h78A1 VAL 17 HA -0.13 0.07 0.88 -0.75 4.13 4.19 3h78A1 VAL 17 HB -0.49 0.01 0.03 -0.04 2.12 1.63 3h78A1 VAL 17 HG13 -0.15 0.02 -0.16 -0.04 0.97 0.64 3h78A1 VAL 17 HG23 -0.18 0.01 -0.18 -0.04 0.95 0.55 3h78A1 SER 18 H -0.07 0.08 0.18 -0.55 8.46 8.11 3h78A1 SER 18 HA -0.09 0.39 0.78 -0.75 4.49 4.82 3h78A1 SER 18 HB2 0.02 0.01 0.20 -0.04 3.95 4.14 3h78A1 SER 18 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 3h78A1 ASN 19 H -0.20 0.36 0.25 -0.55 8.53 8.39 3h78A1 ASN 19 HA -0.10 0.17 0.47 -0.75 4.76 4.55 3h78A1 ASN 19 HB2 -0.41 -0.06 0.20 -0.04 2.88 2.56 3h78A1 ASN 19 HB3 -0.16 -0.09 0.05 -0.04 2.79 2.55 3h78A1 ASN 19 HD21 -0.05 0.55 0.19 -0.04 7.03 7.68 3h78A1 ASN 19 HD22 -0.10 -0.15 0.15 -0.04 7.74 7.60 3h78A1 HIS 20 H -0.50 0.13 -0.08 -0.55 8.41 7.41 3h78A1 HIS 20 HA 0.00 0.04 0.39 -0.75 4.63 4.31 3h78A1 HIS 20 HB2 -0.01 0.05 0.00 -0.04 3.26 3.26 3h78A1 HIS 20 HB3 -0.00 0.06 0.08 -0.04 3.20 3.30 3h78A1 HIS 20 HD2 -0.01 0.04 0.07 -0.04 6.97 7.02 3h78A1 HIS 20 HE1 0.01 0.00 0.04 -0.04 7.75 7.75 3h78A1 ASP 21 H 0.02 0.11 -0.43 -0.55 8.40 7.55 3h78A1 ASP 21 HA 0.03 0.08 0.46 -0.75 4.63 4.45 3h78A1 ASP 21 HB2 -0.03 0.24 0.07 -0.04 2.71 2.95 3h78A1 ASP 21 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 3h78A1 LEU 22 H -0.01 0.32 -0.42 -0.55 8.37 7.72 3h78A1 LEU 22 HA 0.02 0.10 0.48 -0.75 4.35 4.20 3h78A1 LEU 22 HB2 -0.01 0.11 0.09 -0.04 1.64 1.78 3h78A1 LEU 22 HB3 0.01 -0.05 -0.10 -0.04 1.64 1.47 3h78A1 LEU 22 HG 0.05 -0.04 -0.08 -0.04 1.64 1.52 3h78A1 LEU 22 HD13 0.04 0.02 -0.18 -0.04 0.93 0.77 3h78A1 LEU 22 HD23 0.02 0.01 -0.12 -0.04 0.89 0.77 3h78A1 VAL 23 H 0.02 0.25 -0.16 -0.55 8.24 7.80 3h78A1 VAL 23 HA 0.01 0.12 0.32 -0.75 4.13 3.81 3h78A1 VAL 23 HB 0.04 0.07 0.12 -0.04 2.12 2.31 3h78A1 VAL 23 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 3h78A1 VAL 23 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 3h78A1 GLY 24 H 0.02 0.17 -0.41 -0.55 8.43 7.66 3h78A1 GLY 24 HA2 0.01 0.08 0.55 -0.51 4.01 4.14 3h78A1 GLY 24 HA3 0.01 0.01 0.25 -0.51 4.01 3.78 3h78A1 ARG 25 H 0.01 0.32 -0.16 -0.55 8.46 8.08 3h78A1 ARG 25 HA 0.01 0.15 0.79 -0.75 4.34 4.53 3h78A1 ARG 25 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 3h78A1 ARG 25 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.70 3h78A1 ARG 25 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 3h78A1 ARG 25 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.50 3h78A1 ARG 25 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3h78A1 ARG 25 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 3h78A1 ILE 26 H 0.01 0.38 0.04 -0.55 8.25 8.13 3h78A1 ILE 26 HA -0.00 0.25 0.87 -0.75 4.18 4.55 3h78A1 ILE 26 HB 0.01 0.00 -0.07 -0.04 1.89 1.79 3h78A1 ILE 26 HG12 0.02 0.03 -0.11 -0.04 1.49 1.39 3h78A1 ILE 26 HG13 0.02 -0.08 -0.36 -0.04 1.21 0.76 3h78A1 ILE 26 HG23 -0.01 -0.00 -0.22 -0.04 0.93 0.66 3h78A1 ILE 26 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.66 3h78A1 ASN 27 H -0.03 0.18 0.06 -0.55 8.53 8.20 3h78A1 ASN 27 HA -0.04 0.16 0.61 -0.75 4.76 4.74 3h78A1 ASN 27 HB2 -0.03 0.01 0.13 -0.04 2.88 2.94 3h78A1 ASN 27 HB3 -0.06 -0.05 0.23 -0.04 2.79 2.87 3h78A1 ASN 27 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.94 3h78A1 ASN 27 HD22 -0.06 -0.05 0.06 -0.04 7.74 7.66 3h78A1 THR 28 H -0.04 0.58 0.29 -0.55 8.28 8.57 3h78A1 THR 28 HA -0.19 0.09 0.65 -0.75 4.39 4.18 3h78A1 THR 28 HB -0.08 0.05 -0.45 -0.04 4.32 3.80 3h78A1 THR 28 HG23 0.01 0.03 -0.31 -0.04 1.22 0.91 3h78A1 SER 29 H 0.04 0.18 0.19 -0.55 8.46 8.32 3h78A1 SER 29 HA 0.03 0.25 0.64 -0.75 4.49 4.66 3h78A1 SER 29 HB2 0.05 -0.03 0.17 -0.04 3.95 4.11 3h78A1 SER 29 HB3 0.03 0.19 -0.04 -0.04 3.93 4.07 3h78A1 ASP 30 H 0.04 0.24 0.12 -0.55 8.40 8.25 3h78A1 ASP 30 HA -0.05 0.13 0.50 -0.75 4.63 4.45 3h78A1 ASP 30 HB2 -0.13 0.01 0.09 -0.04 2.71 2.64 3h78A1 ASP 30 HB3 0.07 -0.00 0.16 -0.04 2.70 2.89 3h78A1 GLU 31 H 0.06 0.11 -0.07 -0.55 8.60 8.16 3h78A1 GLU 31 HA 0.03 0.11 0.30 -0.75 4.29 3.97 3h78A1 GLU 31 HB2 0.07 -0.04 0.07 -0.04 2.09 2.16 3h78A1 GLU 31 HB3 0.05 0.07 -0.00 -0.04 1.99 2.07 3h78A1 GLU 31 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 3h78A1 GLU 31 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 3h78A1 PHE 32 H 0.19 0.02 -0.36 -0.55 8.34 7.64 3h78A1 PHE 32 HA 0.00 0.08 0.36 -0.75 4.62 4.31 3h78A1 PHE 32 HB2 0.00 -0.00 0.08 -0.04 3.15 3.19 3h78A1 PHE 32 HB3 0.00 -0.05 0.16 -0.04 3.06 3.14 3h78A1 PHE 32 HD2 0.00 0.02 -0.13 -0.04 7.28 7.12 3h78A1 PHE 32 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 3h78A1 PHE 32 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 3h78A1 ILE 33 H 0.18 0.48 -0.04 -0.55 8.25 8.32 3h78A1 ILE 33 HA 0.10 0.01 0.33 -0.75 4.18 3.87 3h78A1 ILE 33 HB 0.03 0.06 0.19 -0.04 1.89 2.13 3h78A1 ILE 33 HG12 0.14 -0.01 -0.00 -0.04 1.49 1.58 3h78A1 ILE 33 HG13 0.18 -0.02 0.08 -0.04 1.21 1.42 3h78A1 ILE 33 HG23 0.02 0.04 -0.09 -0.04 0.93 0.85 3h78A1 ILE 33 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3h78A1 VAL 34 H -0.00 0.51 -0.15 -0.55 8.24 8.05 3h78A1 VAL 34 HA -0.02 0.03 0.27 -0.75 4.13 3.65 3h78A1 VAL 34 HB -0.01 0.02 0.11 -0.04 2.12 2.20 3h78A1 VAL 34 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 3h78A1 VAL 34 HG23 -0.02 0.06 0.02 -0.04 0.95 0.98 3h78A1 GLU 35 H -0.07 0.58 -0.03 -0.55 8.60 8.53 3h78A1 GLU 35 HA -0.06 0.01 0.35 -0.75 4.29 3.84 3h78A1 GLU 35 HB2 -0.06 -0.01 0.13 -0.04 2.09 2.11 3h78A1 GLU 35 HB3 -0.18 0.04 0.18 -0.04 1.99 1.98 3h78A1 GLU 35 HG2 -0.11 0.01 -0.18 -0.04 2.34 2.01 3h78A1 GLU 35 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.23 3h78A1 ARG 36 H -0.29 0.63 -0.09 -0.55 8.46 8.16 3h78A1 ARG 36 HA -0.16 0.09 0.55 -0.75 4.34 4.06 3h78A1 ARG 36 HB2 -0.53 0.09 0.05 -0.04 1.90 1.47 3h78A1 ARG 36 HB3 -0.28 -0.07 0.09 -0.04 1.80 1.50 3h78A1 ARG 36 HG2 -0.96 0.07 0.09 -0.04 1.67 0.84 3h78A1 ARG 36 HG3 -1.63 -0.05 0.02 -0.04 1.67 -0.04 3h78A1 ARG 36 HD2 -0.23 -0.03 0.01 -0.04 3.22 2.93 3h78A1 ARG 36 HD3 -0.25 0.03 -0.17 -0.04 3.22 2.79 3h78A1 THR 37 H -0.07 0.36 -0.06 -0.55 8.28 7.96 3h78A1 THR 37 HA 0.00 0.07 1.13 -0.75 4.39 4.85 3h78A1 THR 37 HB 0.00 -0.07 0.15 -0.04 4.32 4.37 3h78A1 THR 37 HG23 0.02 0.02 -0.16 -0.04 1.22 1.05 3h78A1 GLY 38 H -0.03 0.44 0.22 -0.55 8.43 8.51 3h78A1 GLY 38 HA2 -0.01 0.16 0.38 -0.51 4.01 4.03 3h78A1 GLY 38 HA3 -0.01 -0.07 0.49 -0.51 4.01 3.91 3h78A1 VAL 39 H -0.01 0.04 -0.43 -0.55 8.24 7.29 3h78A1 VAL 39 HA -0.01 0.11 0.49 -0.75 4.13 3.97 3h78A1 VAL 39 HB -0.00 -0.03 -0.01 -0.04 2.12 2.03 3h78A1 VAL 39 HG13 -0.01 0.05 -0.24 -0.04 0.97 0.73 3h78A1 VAL 39 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 3h78A1 ARG 40 H -0.01 0.58 0.44 -0.55 8.46 8.91 3h78A1 ARG 40 HA -0.05 0.04 0.90 -0.75 4.34 4.48 3h78A1 ARG 40 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 3h78A1 ARG 40 HB3 -0.02 -0.10 0.07 -0.04 1.80 1.71 3h78A1 ARG 40 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.54 3h78A1 ARG 40 HG3 -0.01 0.12 -0.15 -0.04 1.67 1.58 3h78A1 ARG 40 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 3h78A1 ARG 40 HD3 0.01 -0.05 0.01 -0.04 3.22 3.14 3h78A1 THR 41 H -0.02 0.54 0.39 -0.55 8.28 8.64 3h78A1 THR 41 HA -0.10 0.25 0.85 -0.75 4.39 4.63 3h78A1 THR 41 HB -0.21 0.05 0.08 -0.04 4.32 4.19 3h78A1 THR 41 HG23 -0.07 -0.06 -0.17 -0.04 1.22 0.88 3h78A1 ARG 42 H -0.19 0.53 0.28 -0.55 8.46 8.52 3h78A1 ARG 42 HA 0.05 0.08 0.14 -0.75 4.34 3.86 3h78A1 ARG 42 HB2 -0.20 -0.05 -0.13 -0.04 1.90 1.48 3h78A1 ARG 42 HB3 0.08 0.03 -0.06 -0.04 1.80 1.81 3h78A1 ARG 42 HG2 0.04 0.08 -0.48 -0.04 1.67 1.27 3h78A1 ARG 42 HG3 -0.03 -0.05 -0.80 -0.04 1.67 0.75 3h78A1 ARG 42 HD2 -0.26 -0.07 -0.19 -0.04 3.22 2.66 3h78A1 ARG 42 HD3 0.01 0.16 -0.22 -0.04 3.22 3.12 3h78A1 TYR 43 H 0.27 0.21 0.24 -0.55 8.29 8.46 3h78A1 TYR 43 HA -0.01 0.31 1.10 -0.75 4.56 5.21 3h78A1 TYR 43 HB2 0.06 0.00 0.22 -0.04 3.06 3.30 3h78A1 TYR 43 HB3 0.06 0.02 -0.07 -0.04 2.98 2.95 3h78A1 TYR 43 HD2 0.03 0.05 -0.25 -0.04 7.15 6.94 3h78A1 TYR 43 HE2 0.02 0.04 -0.10 -0.04 6.85 6.78 3h78A1 HIS 44 H 0.14 0.62 0.21 -0.55 8.41 8.83 3h78A1 HIS 44 HA 0.07 -0.00 0.96 -0.75 4.63 4.91 3h78A1 HIS 44 HB2 0.02 0.03 0.01 -0.04 3.26 3.28 3h78A1 HIS 44 HB3 0.03 0.10 -0.06 -0.04 3.20 3.23 3h78A1 HIS 44 HD2 0.06 0.13 -0.30 -0.04 6.97 6.81 3h78A1 HIS 44 HE1 0.02 0.04 -0.09 -0.04 7.75 7.68 3h78A1 VAL 45 H 0.08 0.02 0.10 -0.55 8.24 7.89 3h78A1 VAL 45 HA 0.07 -0.02 0.46 -0.75 4.13 3.89 3h78A1 VAL 45 HB 0.03 0.03 0.09 -0.04 2.12 2.22 3h78A1 VAL 45 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 3h78A1 VAL 45 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 3h78A1 GLU 46 H 0.04 0.02 0.17 -0.55 8.60 8.29 3h78A1 GLU 46 HA 0.03 0.22 0.68 -0.75 4.29 4.46 3h78A1 GLU 46 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 3h78A1 GLU 46 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 3h78A1 GLU 46 HG2 0.04 -0.08 0.10 -0.04 2.34 2.35 3h78A1 GLU 46 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 3h78A1 PRO 47 HA 0.00 0.13 0.37 -0.51 4.44 4.43 3h78A1 PRO 47 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 3h78A1 PRO 47 HB3 0.01 0.06 0.08 -0.04 2.02 2.12 3h78A1 PRO 47 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 3h78A1 PRO 47 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 3h78A1 PRO 47 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 3h78A1 PRO 47 HD3 0.02 0.18 0.22 -0.04 3.65 4.04 3h78A1 GLU 48 H 0.01 0.03 -0.33 -0.55 8.60 7.76 3h78A1 GLU 48 HA 0.00 0.14 0.40 -0.75 4.29 4.08 3h78A1 GLU 48 HB2 0.01 -0.01 -0.06 -0.04 2.09 1.98 3h78A1 GLU 48 HB3 0.01 0.03 0.09 -0.04 1.99 2.07 3h78A1 GLU 48 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 3h78A1 GLU 48 HG3 0.01 0.01 -0.03 -0.04 2.34 2.30 3h78A1 GLN 49 H 0.01 0.47 -0.42 -0.55 8.47 7.98 3h78A1 GLN 49 HA -0.00 0.07 0.61 -0.75 4.36 4.28 3h78A1 GLN 49 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 3h78A1 GLN 49 HB3 0.01 0.00 -0.03 -0.04 2.02 1.96 3h78A1 GLN 49 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 3h78A1 GLN 49 HG3 0.01 -0.07 -0.05 -0.04 2.39 2.24 3h78A1 GLN 49 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 3h78A1 GLN 49 HE22 0.01 0.06 -0.02 -0.04 7.69 7.71 3h78A1 ALA 50 H -0.02 0.07 0.17 -0.55 8.40 8.07 3h78A1 ALA 50 HA -0.04 0.33 0.83 -0.75 4.34 4.71 3h78A1 ALA 50 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 3h78A1 VAL 51 H -0.04 0.30 0.10 -0.55 8.24 8.05 3h78A1 VAL 51 HA -0.01 0.12 0.25 -0.75 4.13 3.74 3h78A1 VAL 51 HB -0.01 0.16 0.03 -0.04 2.12 2.25 3h78A1 VAL 51 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3h78A1 VAL 51 HG23 0.00 0.03 -0.36 -0.04 0.95 0.58 3h78A1 SER 52 H -0.03 0.12 -0.24 -0.55 8.46 7.77 3h78A1 SER 52 HA -0.01 0.03 0.35 -0.75 4.49 4.11 3h78A1 SER 52 HB2 -0.01 0.11 -0.04 -0.04 3.95 3.97 3h78A1 SER 52 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 3h78A1 ALA 53 H -0.01 0.30 -0.41 -0.55 8.40 7.73 3h78A1 ALA 53 HA -0.01 0.11 0.32 -0.75 4.34 4.01 3h78A1 ALA 53 HB3 -0.00 0.04 0.05 -0.04 1.41 1.45 3h78A1 LEU 54 H -0.00 0.30 -0.46 -0.55 8.37 7.66 3h78A1 LEU 54 HA -0.01 0.00 0.60 -0.75 4.35 4.19 3h78A1 LEU 54 HB2 0.01 0.00 -0.03 -0.04 1.64 1.57 3h78A1 LEU 54 HB3 0.01 0.00 -0.16 -0.04 1.64 1.45 3h78A1 LEU 54 HG 0.02 0.00 -0.31 -0.04 1.64 1.30 3h78A1 LEU 54 HD13 0.01 -0.07 -0.21 -0.04 0.93 0.62 3h78A1 LEU 54 HD23 0.04 0.01 -0.14 -0.04 0.89 0.75 3h78A1 MET 55 H -0.01 0.44 0.02 -0.55 8.47 8.38 3h78A1 MET 55 HA -0.01 0.03 0.29 -0.75 4.52 4.07 3h78A1 MET 55 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 3h78A1 MET 55 HB3 -0.01 0.03 -0.16 -0.04 2.03 1.85 3h78A1 MET 55 HG2 -0.01 0.01 -0.19 -0.04 2.63 2.40 3h78A1 MET 55 HG3 -0.00 0.05 -0.11 -0.04 2.56 2.45 3h78A1 MET 55 HE3 -0.01 -0.02 -0.16 -0.04 2.10 1.87 3h78A1 VAL 56 H -0.01 0.54 -0.22 -0.55 8.24 8.00 3h78A1 VAL 56 HA -0.02 0.02 0.25 -0.75 4.13 3.64 3h78A1 VAL 56 HB -0.01 0.09 0.02 -0.04 2.12 2.18 3h78A1 VAL 56 HG13 -0.01 0.02 -0.20 -0.04 0.97 0.73 3h78A1 VAL 56 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.83 3h78A1 PRO 57 HA -0.04 0.07 0.41 -0.51 4.44 4.37 3h78A1 PRO 57 HB2 -0.08 0.06 -0.11 -0.04 2.28 2.11 3h78A1 PRO 57 HB3 -0.05 0.04 0.05 -0.04 2.02 2.01 3h78A1 PRO 57 HG2 -0.04 0.03 0.04 -0.04 2.03 2.01 3h78A1 PRO 57 HG3 -0.03 0.09 0.07 -0.04 2.03 2.11 3h78A1 PRO 57 HD2 -0.02 -0.11 -0.47 -0.04 3.68 3.04 3h78A1 PRO 57 HD3 -0.02 0.11 -0.01 -0.04 3.65 3.69 3h78A1 ALA 58 H -0.04 0.41 -0.44 -0.55 8.40 7.78 3h78A1 ALA 58 HA -0.08 0.05 0.11 -0.75 4.34 3.68 3h78A1 ALA 58 HB3 -0.01 0.02 -0.24 -0.04 1.41 1.13 3h78A1 ALA 59 H -0.03 0.62 -0.24 -0.55 8.40 8.20 3h78A1 ALA 59 HA -0.03 -0.04 0.25 -0.75 4.34 3.76 3h78A1 ALA 59 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 3h78A1 ARG 60 H -0.03 0.61 -0.15 -0.55 8.46 8.33 3h78A1 ARG 60 HA -0.03 0.01 0.36 -0.75 4.34 3.93 3h78A1 ARG 60 HB2 -0.04 0.06 0.12 -0.04 1.90 2.00 3h78A1 ARG 60 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.68 3h78A1 ARG 60 HG2 -0.02 0.00 0.01 -0.04 1.67 1.63 3h78A1 ARG 60 HG3 -0.02 0.05 0.01 -0.04 1.67 1.67 3h78A1 ARG 60 HD2 -0.03 -0.06 -0.16 -0.04 3.22 2.93 3h78A1 ARG 60 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3h78A1 GLN 61 H -0.06 0.57 -0.29 -0.55 8.47 8.15 3h78A1 GLN 61 HA -0.05 0.02 0.40 -0.75 4.36 3.98 3h78A1 GLN 61 HB2 -0.10 0.03 0.13 -0.04 2.15 2.17 3h78A1 GLN 61 HB3 -0.08 0.03 0.18 -0.04 2.02 2.11 3h78A1 GLN 61 HG2 -0.04 0.17 -0.02 -0.04 2.40 2.46 3h78A1 GLN 61 HG3 -0.06 -0.03 0.10 -0.04 2.39 2.36 3h78A1 GLN 61 HE21 -0.17 -0.01 0.05 -0.04 6.97 6.79 3h78A1 GLN 61 HE22 -0.06 0.02 0.05 -0.04 7.69 7.65 3h78A1 ALA 62 H -0.05 0.40 -0.32 -0.55 8.40 7.89 3h78A1 ALA 62 HA -0.06 0.11 -0.05 -0.75 4.34 3.58 3h78A1 ALA 62 HB3 -0.07 0.01 -0.30 -0.04 1.41 1.01 3h78A1 ILE 63 H -0.04 0.63 -0.22 -0.55 8.25 8.07 3h78A1 ILE 63 HA -0.05 -0.03 0.24 -0.75 4.18 3.59 3h78A1 ILE 63 HB -0.04 0.13 0.04 -0.04 1.89 1.98 3h78A1 ILE 63 HG12 -0.04 -0.05 -0.16 -0.04 1.49 1.20 3h78A1 ILE 63 HG13 -0.04 0.04 -0.09 -0.04 1.21 1.09 3h78A1 ILE 63 HG23 -0.04 0.03 -0.53 -0.04 0.93 0.35 3h78A1 ILE 63 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.60 3h78A1 GLU 64 H -0.04 0.59 -0.18 -0.55 8.60 8.43 3h78A1 GLU 64 HA -0.03 0.10 0.42 -0.75 4.29 4.03 3h78A1 GLU 64 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 3h78A1 GLU 64 HB3 -0.03 0.11 0.16 -0.04 1.99 2.18 3h78A1 GLU 64 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.22 3h78A1 GLU 64 HG3 -0.01 0.02 -0.19 -0.04 2.34 2.12 3h78A1 ALA 65 H -0.03 0.52 -0.20 -0.55 8.40 8.14 3h78A1 ALA 65 HA 0.01 0.02 0.45 -0.75 4.34 4.07 3h78A1 ALA 65 HB3 -0.00 -0.02 0.21 -0.04 1.41 1.55 3h78A1 ALA 66 H -0.03 0.32 -0.45 -0.55 8.40 7.69 3h78A1 ALA 66 HA 0.00 0.39 0.52 -0.75 4.34 4.50 3h78A1 ALA 66 HB3 -0.05 -0.05 -0.10 -0.04 1.41 1.17 3h78A1 GLY 67 H -0.02 0.45 -0.42 -0.55 8.43 7.89 3h78A1 GLY 67 HA2 -0.01 0.03 0.29 -0.51 4.01 3.80 3h78A1 GLY 67 HA3 -0.01 0.03 0.48 -0.51 4.01 4.00 3h78A1 LEU 68 H -0.06 0.39 -0.09 -0.55 8.37 8.07 3h78A1 LEU 68 HA -0.08 0.16 0.77 -0.75 4.35 4.44 3h78A1 LEU 68 HB2 -0.11 0.05 -0.11 -0.04 1.64 1.43 3h78A1 LEU 68 HB3 -0.15 -0.06 0.01 -0.04 1.64 1.40 3h78A1 LEU 68 HG -0.18 0.16 -0.40 -0.04 1.64 1.18 3h78A1 LEU 68 HD13 -0.43 -0.03 -0.16 -0.04 0.93 0.27 3h78A1 LEU 68 HD23 -0.32 0.02 -0.13 -0.04 0.89 0.42 3h78A1 LEU 69 H -0.06 0.11 0.12 -0.55 8.37 7.99 3h78A1 LEU 69 HA -0.03 0.00 0.72 -0.75 4.35 4.28 3h78A1 LEU 69 HB2 -0.03 0.00 0.07 -0.04 1.64 1.64 3h78A1 LEU 69 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 3h78A1 LEU 69 HG -0.02 0.02 0.06 -0.04 1.64 1.66 3h78A1 LEU 69 HD13 -0.02 0.05 -0.12 -0.04 0.93 0.80 3h78A1 LEU 69 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 3h78A1 PRO 70 HA -0.02 0.04 0.33 -0.51 4.44 4.28 3h78A1 PRO 70 HB2 -0.01 0.12 -0.02 -0.04 2.28 2.33 3h78A1 PRO 70 HB3 -0.01 0.14 -0.11 -0.04 2.02 1.99 3h78A1 PRO 70 HG2 -0.01 0.11 0.08 -0.04 2.03 2.17 3h78A1 PRO 70 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.02 3h78A1 PRO 70 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 3h78A1 PRO 70 HD3 -0.02 0.16 0.14 -0.04 3.65 3.88 3h78A1 GLU 71 H -0.02 0.08 -0.29 -0.55 8.60 7.83 3h78A1 GLU 71 HA -0.01 0.04 0.38 -0.75 4.29 3.95 3h78A1 GLU 71 HB2 -0.01 0.02 0.07 -0.04 2.09 2.12 3h78A1 GLU 71 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 3h78A1 GLU 71 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 3h78A1 GLU 71 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 3h78A1 ASP 72 H -0.02 0.44 -0.45 -0.55 8.40 7.82 3h78A1 ASP 72 HA 0.03 0.09 0.51 -0.75 4.63 4.51 3h78A1 ASP 72 HB2 -0.10 0.13 0.06 -0.04 2.71 2.75 3h78A1 ASP 72 HB3 -0.14 -0.00 0.02 -0.04 2.70 2.54 3h78A1 ILE 73 H 0.00 0.38 -0.23 -0.55 8.25 7.85 3h78A1 ILE 73 HA 0.07 0.01 0.44 -0.75 4.18 3.94 3h78A1 ILE 73 HB 0.01 0.12 0.10 -0.04 1.89 2.07 3h78A1 ILE 73 HG12 -0.02 0.08 -0.01 -0.04 1.49 1.50 3h78A1 ILE 73 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 3h78A1 ILE 73 HG23 0.02 -0.05 -0.16 -0.04 0.93 0.70 3h78A1 ILE 73 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.59 3h78A1 ASP 74 H 0.07 0.66 0.44 -0.55 8.40 9.02 3h78A1 ASP 74 HA 0.03 0.16 0.79 -0.75 4.63 4.86 3h78A1 ASP 74 HB2 0.02 0.04 0.21 -0.04 2.71 2.94 3h78A1 ASP 74 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 3h78A1 LEU 75 H 0.03 0.19 0.20 -0.55 8.37 8.24 3h78A1 LEU 75 HA 0.01 0.35 0.69 -0.75 4.35 4.66 3h78A1 LEU 75 HB2 0.01 0.16 -0.18 -0.04 1.64 1.58 3h78A1 LEU 75 HB3 0.01 -0.10 -0.05 -0.04 1.64 1.46 3h78A1 LEU 75 HG 0.01 -0.08 -0.38 -0.04 1.64 1.14 3h78A1 LEU 75 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 3h78A1 LEU 75 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.67 3h78A1 LEU 76 H 0.01 0.51 0.25 -0.55 8.37 8.60 3h78A1 LEU 76 HA 0.00 0.28 1.05 -0.75 4.35 4.93 3h78A1 LEU 76 HB2 0.01 0.05 -0.05 -0.04 1.64 1.60 3h78A1 LEU 76 HB3 0.01 0.00 0.13 -0.04 1.64 1.74 3h78A1 LEU 76 HG -0.00 -0.12 -0.38 -0.04 1.64 1.10 3h78A1 LEU 76 HD13 -0.00 0.04 -0.13 -0.04 0.93 0.79 3h78A1 LEU 76 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 3h78A1 LEU 77 H -0.00 0.79 0.36 -0.55 8.37 8.97 3h78A1 LEU 77 HA -0.00 0.28 0.94 -0.75 4.35 4.81 3h78A1 LEU 77 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 3h78A1 LEU 77 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.48 3h78A1 LEU 77 HG 0.00 -0.01 -0.43 -0.04 1.64 1.16 3h78A1 LEU 77 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 3h78A1 LEU 77 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 3h78A1 VAL 78 H -0.01 0.51 0.39 -0.55 8.24 8.59 3h78A1 VAL 78 HA -0.01 0.36 1.10 -0.75 4.13 4.82 3h78A1 VAL 78 HB -0.01 -0.17 0.08 -0.04 2.12 1.98 3h78A1 VAL 78 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3h78A1 VAL 78 HG23 -0.01 0.02 -0.27 -0.04 0.95 0.65 3h78A1 ASN 79 H -0.01 0.72 0.38 -0.55 8.53 9.07 3h78A1 ASN 79 HA -0.03 0.37 1.14 -0.75 4.76 5.49 3h78A1 ASN 79 HB2 -0.02 0.04 -0.04 -0.04 2.88 2.82 3h78A1 ASN 79 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.83 3h78A1 ASN 79 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.90 3h78A1 ASN 79 HD22 -0.04 -0.04 -0.27 -0.04 7.74 7.35 3h78A1 THR 80 H -0.03 0.47 0.31 -0.55 8.28 8.49 3h78A1 THR 80 HA -0.01 0.04 0.55 -0.75 4.39 4.22 3h78A1 THR 80 HB -0.01 0.14 0.07 -0.04 4.32 4.48 3h78A1 THR 80 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 3h78A1 LEU 81 H 0.01 0.12 0.17 -0.55 8.37 8.13 3h78A1 LEU 81 HA -0.00 0.30 0.84 -0.75 4.35 4.73 3h78A1 LEU 81 HB2 0.06 0.12 0.24 -0.04 1.64 2.03 3h78A1 LEU 81 HB3 0.01 -0.00 0.13 -0.04 1.64 1.74 3h78A1 LEU 81 HG 0.02 -0.16 0.03 -0.04 1.64 1.49 3h78A1 LEU 81 HD13 0.20 0.02 -0.10 -0.04 0.93 1.01 3h78A1 LEU 81 HD23 0.09 0.01 0.01 -0.04 0.89 0.96 3h78A1 SER 82 H 0.01 -0.04 -0.01 -0.55 8.46 7.87 3h78A1 SER 82 HA -0.01 0.34 0.68 -0.75 4.49 4.75 3h78A1 SER 82 HB2 0.00 0.16 0.21 -0.04 3.95 4.28 3h78A1 SER 82 HB3 0.04 0.12 -0.05 -0.04 3.93 4.00 3h78A1 PRO 83 HA -0.03 -0.07 0.28 -0.51 4.44 4.11 3h78A1 PRO 83 HB2 -0.02 0.07 0.02 -0.04 2.28 2.30 3h78A1 PRO 83 HB3 -0.03 -0.10 0.06 -0.04 2.02 1.91 3h78A1 PRO 83 HG2 -0.02 0.18 -0.17 -0.04 2.03 1.97 3h78A1 PRO 83 HG3 -0.06 0.08 -0.01 -0.04 2.03 2.00 3h78A1 PRO 83 HD2 -0.02 0.27 -0.29 -0.04 3.68 3.60 3h78A1 PRO 83 HD3 -0.02 0.01 -0.27 -0.04 3.65 3.32 3h78A1 ASP 84 H -0.07 0.02 0.15 -0.55 8.40 7.95 3h78A1 ASP 84 HA -0.18 0.01 0.40 -0.75 4.63 4.11 3h78A1 ASP 84 HB2 -0.17 0.01 0.08 -0.04 2.71 2.59 3h78A1 ASP 84 HB3 -0.56 0.11 -0.02 -0.04 2.70 2.18 3h78A1 HIS 85 H -0.02 0.08 -0.23 -0.55 8.41 7.71 3h78A1 HIS 85 HA 0.04 0.19 0.70 -0.75 4.63 4.80 3h78A1 HIS 85 HB2 0.02 0.01 -0.16 -0.04 3.26 3.08 3h78A1 HIS 85 HB3 0.04 0.02 0.02 -0.04 3.20 3.24 3h78A1 HIS 85 HD2 0.01 -0.04 -0.13 -0.04 6.97 6.75 3h78A1 HIS 85 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 3h78A1 HIS 86 H 0.24 0.14 0.10 -0.55 8.41 8.34 3h78A1 HIS 86 HA 0.07 0.10 0.41 -0.75 4.63 4.46 3h78A1 HIS 86 HB2 0.09 0.02 0.09 -0.04 3.26 3.42 3h78A1 HIS 86 HB3 0.09 -0.02 0.10 -0.04 3.20 3.33 3h78A1 HIS 86 HD2 0.09 0.05 0.00 -0.04 6.97 7.07 3h78A1 HIS 86 HE1 0.17 -0.03 -0.07 -0.04 7.75 7.78 3h78A1 ASP 87 H 0.15 0.25 0.04 -0.55 8.40 8.29 3h78A1 ASP 87 HA 0.01 0.11 0.34 -0.75 4.63 4.34 3h78A1 ASP 87 HB2 0.03 -0.04 0.08 -0.04 2.71 2.73 3h78A1 ASP 87 HB3 0.04 0.11 -0.03 -0.04 2.70 2.78 3h78A1 PRO 88 HA 0.00 0.10 0.31 -0.51 4.44 4.34 3h78A1 PRO 88 HB2 -0.00 -0.13 0.15 -0.04 2.28 2.25 3h78A1 PRO 88 HB3 -0.00 0.08 0.12 -0.04 2.02 2.17 3h78A1 PRO 88 HG2 0.00 0.03 -0.08 -0.04 2.03 1.94 3h78A1 PRO 88 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 3h78A1 PRO 88 HD2 -0.00 0.12 0.30 -0.04 3.68 4.05 3h78A1 PRO 88 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 3h78A1 SER 89 H -0.00 0.15 0.12 -0.55 8.46 8.18 3h78A1 SER 89 HA -0.01 0.15 0.19 -0.75 4.49 4.06 3h78A1 SER 89 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.94 3h78A1 SER 89 HB3 -0.01 0.15 0.19 -0.04 3.93 4.22 3h78A1 GLN 90 H -0.01 0.22 0.14 -0.55 8.47 8.28 3h78A1 GLN 90 HA 0.01 0.09 0.48 -0.75 4.36 4.18 3h78A1 GLN 90 HB2 -0.01 0.06 0.12 -0.04 2.15 2.28 3h78A1 GLN 90 HB3 -0.01 0.03 0.02 -0.04 2.02 2.01 3h78A1 GLN 90 HG2 -0.01 0.04 -0.12 -0.04 2.40 2.27 3h78A1 GLN 90 HG3 -0.01 0.04 -0.19 -0.04 2.39 2.19 3h78A1 GLN 90 HE21 -0.03 -0.12 -0.00 -0.04 6.97 6.78 3h78A1 GLN 90 HE22 -0.01 0.09 -0.13 -0.04 7.69 7.60 3h78A1 ALA 91 H -0.00 0.06 -0.27 -0.55 8.40 7.63 3h78A1 ALA 91 HA -0.00 0.10 0.24 -0.75 4.34 3.93 3h78A1 ALA 91 HB3 -0.00 0.04 -0.24 -0.04 1.41 1.17 3h78A1 CYS 92 H 0.00 0.02 -0.37 -0.55 8.50 7.61 3h78A1 CYS 92 HA -0.00 0.14 0.32 -0.75 4.58 4.28 3h78A1 CYS 92 HB2 0.00 0.07 0.01 -0.04 2.97 3.01 3h78A1 CYS 92 HB3 -0.01 0.06 -0.06 -0.04 2.97 2.93 3h78A1 LEU 93 H 0.02 0.31 -0.33 -0.55 8.37 7.82 3h78A1 LEU 93 HA 0.02 0.00 0.28 -0.75 4.35 3.90 3h78A1 LEU 93 HB2 0.05 0.00 0.03 -0.04 1.64 1.68 3h78A1 LEU 93 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 3h78A1 LEU 93 HG 0.06 0.00 -0.01 -0.04 1.64 1.65 3h78A1 LEU 93 HD13 0.13 0.03 -0.05 -0.04 0.93 1.00 3h78A1 LEU 93 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.60 3h78A1 ILE 94 H 0.01 0.51 -0.17 -0.55 8.25 8.05 3h78A1 ILE 94 HA 0.01 0.09 0.53 -0.75 4.18 4.05 3h78A1 ILE 94 HB -0.00 -0.01 -0.01 -0.04 1.89 1.83 3h78A1 ILE 94 HG12 0.00 0.10 -0.02 -0.04 1.49 1.53 3h78A1 ILE 94 HG13 0.00 0.12 -0.26 -0.04 1.21 1.03 3h78A1 ILE 94 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 3h78A1 ILE 94 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 3h78A1 GLN 95 H 0.01 0.37 -0.35 -0.55 8.47 7.96 3h78A1 GLN 95 HA 0.01 -0.03 0.28 -0.75 4.36 3.88 3h78A1 GLN 95 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 3h78A1 GLN 95 HB3 0.01 0.15 0.10 -0.04 2.02 2.24 3h78A1 GLN 95 HG2 0.05 0.01 -0.31 -0.04 2.40 2.11 3h78A1 GLN 95 HG3 0.04 -0.03 -0.08 -0.04 2.39 2.27 3h78A1 GLN 95 HE21 0.06 -0.01 -0.06 -0.04 6.97 6.91 3h78A1 GLN 95 HE22 0.09 0.34 0.03 -0.04 7.69 8.11 3h78A1 PRO 96 HA 0.04 0.13 0.48 -0.51 4.44 4.57 3h78A1 PRO 96 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 3h78A1 PRO 96 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3h78A1 PRO 96 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 3h78A1 PRO 96 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 3h78A1 PRO 96 HD2 0.01 0.15 -0.27 -0.04 3.68 3.53 3h78A1 PRO 96 HD3 0.01 0.14 0.08 -0.04 3.65 3.83 3h78A1 LEU 97 H 0.01 0.20 -0.36 -0.55 8.37 7.67 3h78A1 LEU 97 HA 0.01 0.05 0.43 -0.75 4.35 4.09 3h78A1 LEU 97 HB2 0.00 0.10 0.08 -0.04 1.64 1.79 3h78A1 LEU 97 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 3h78A1 LEU 97 HG 0.01 0.15 0.06 -0.04 1.64 1.82 3h78A1 LEU 97 HD13 0.01 -0.05 -0.07 -0.04 0.93 0.78 3h78A1 LEU 97 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3h78A1 LEU 98 H 0.01 0.45 -0.25 -0.55 8.37 8.03 3h78A1 LEU 98 HA -0.01 0.09 0.63 -0.75 4.35 4.30 3h78A1 LEU 98 HB2 0.00 0.10 0.02 -0.04 1.64 1.73 3h78A1 LEU 98 HB3 -0.00 -0.05 -0.01 -0.04 1.64 1.54 3h78A1 LEU 98 HG -0.00 -0.00 -0.11 -0.04 1.64 1.48 3h78A1 LEU 98 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 3h78A1 LEU 98 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3h78A1 GLY 99 H 0.01 0.22 -0.43 -0.55 8.43 7.69 3h78A1 GLY 99 HA2 0.01 0.05 0.27 -0.51 4.01 3.84 3h78A1 GLY 99 HA3 0.00 -0.01 0.43 -0.51 4.01 3.92 3h78A1 LEU 100 H 0.02 0.27 -0.12 -0.55 8.37 8.00 3h78A1 LEU 100 HA 0.01 0.06 0.28 -0.75 4.35 3.95 3h78A1 LEU 100 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 3h78A1 LEU 100 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 3h78A1 LEU 100 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 3h78A1 LEU 100 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 3h78A1 LEU 100 HD23 0.00 -0.00 -0.10 -0.04 0.89 0.75 3h78A1 ARG 101 H 0.00 0.16 0.08 -0.55 8.46 8.15 3h78A1 ARG 101 HA -0.10 0.10 0.57 -0.75 4.34 4.16 3h78A1 ARG 101 HB2 -0.00 0.10 0.07 -0.04 1.90 2.02 3h78A1 ARG 101 HB3 -0.05 -0.09 0.09 -0.04 1.80 1.72 3h78A1 ARG 101 HG2 -0.07 -0.03 0.05 -0.04 1.67 1.59 3h78A1 ARG 101 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.67 3h78A1 ARG 101 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.13 3h78A1 ARG 101 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.15 3h78A1 HIS 102 H -0.09 0.13 0.03 -0.55 8.41 7.93 3h78A1 HIS 102 HA 0.00 0.16 0.51 -0.75 4.63 4.54 3h78A1 HIS 102 HB2 0.00 -0.02 0.14 -0.04 3.26 3.35 3h78A1 HIS 102 HB3 0.00 0.00 0.14 -0.04 3.20 3.30 3h78A1 HIS 102 HD2 0.00 0.13 -0.36 -0.04 6.97 6.70 3h78A1 HIS 102 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.67 3h78A1 ILE 103 H 0.07 0.40 -0.74 -0.55 8.25 7.43 3h78A1 ILE 103 HA 0.04 0.09 0.41 -0.75 4.18 3.96 3h78A1 ILE 103 HB 0.02 0.28 -0.09 -0.04 1.89 2.07 3h78A1 ILE 103 HG12 0.04 0.07 -0.17 -0.04 1.49 1.39 3h78A1 ILE 103 HG13 0.03 -0.10 -0.37 -0.04 1.21 0.73 3h78A1 ILE 103 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 3h78A1 ILE 103 HD13 0.02 0.01 -0.43 -0.04 0.88 0.44 3h78A1 PRO 104 HA 0.01 0.01 0.61 -0.51 4.44 4.56 3h78A1 PRO 104 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 3h78A1 PRO 104 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 3h78A1 PRO 104 HG2 0.01 0.06 0.25 -0.04 2.03 2.31 3h78A1 PRO 104 HG3 0.01 0.05 0.13 -0.04 2.03 2.18 3h78A1 PRO 104 HD2 0.02 0.23 0.30 -0.04 3.68 4.19 3h78A1 PRO 104 HD3 0.02 0.10 0.19 -0.04 3.65 3.92 3h78A1 VAL 105 H 0.01 0.24 0.23 -0.55 8.24 8.16 3h78A1 VAL 105 HA 0.01 0.22 0.80 -0.75 4.13 4.40 3h78A1 VAL 105 HB 0.01 -0.10 -0.06 -0.04 2.12 1.92 3h78A1 VAL 105 HG13 0.02 0.08 -0.29 -0.04 0.97 0.74 3h78A1 VAL 105 HG23 0.00 -0.02 -0.26 -0.04 0.95 0.63 3h78A1 LEU 106 H 0.00 0.68 0.32 -0.55 8.37 8.83 3h78A1 LEU 106 HA -0.00 0.00 0.66 -0.75 4.35 4.26 3h78A1 LEU 106 HB2 -0.00 0.04 0.17 -0.04 1.64 1.80 3h78A1 LEU 106 HB3 -0.00 0.11 -0.10 -0.04 1.64 1.61 3h78A1 LEU 106 HG 0.00 -0.10 -0.16 -0.04 1.64 1.34 3h78A1 LEU 106 HD13 0.00 0.03 -0.07 -0.04 0.93 0.85 3h78A1 LEU 106 HD23 0.00 0.03 -0.17 -0.04 0.89 0.71 3h78A1 ASP 107 H -0.01 0.12 0.24 -0.55 8.40 8.21 3h78A1 ASP 107 HA -0.01 0.20 1.12 -0.75 4.63 5.19 3h78A1 ASP 107 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.83 3h78A1 ASP 107 HB3 -0.02 0.18 0.16 -0.04 2.70 2.97 3h78A1 ILE 108 H -0.01 0.63 0.38 -0.55 8.25 8.69 3h78A1 ILE 108 HA -0.01 0.22 0.67 -0.75 4.18 4.31 3h78A1 ILE 108 HB 0.01 0.00 -0.03 -0.04 1.89 1.83 3h78A1 ILE 108 HG12 -0.01 0.01 -0.26 -0.04 1.49 1.20 3h78A1 ILE 108 HG13 -0.02 -0.16 -0.31 -0.04 1.21 0.68 3h78A1 ILE 108 HG23 0.01 0.03 -0.23 -0.04 0.93 0.70 3h78A1 ILE 108 HD13 0.04 0.03 -0.21 -0.04 0.88 0.70 3h78A1 ARG 109 H -0.04 0.31 0.05 -0.55 8.46 8.23 3h78A1 ARG 109 HA -0.07 0.05 0.86 -0.75 4.34 4.43 3h78A1 ARG 109 HB2 -0.04 0.06 0.18 -0.04 1.90 2.06 3h78A1 ARG 109 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.76 3h78A1 ARG 109 HG2 -0.03 -0.06 -0.30 -0.04 1.67 1.25 3h78A1 ARG 109 HG3 -0.01 0.06 0.00 -0.04 1.67 1.68 3h78A1 ARG 109 HD2 -0.02 -0.03 0.09 -0.04 3.22 3.22 3h78A1 ARG 109 HD3 -0.04 -0.03 0.19 -0.04 3.22 3.30 3h78A1 ALA 110 H -0.15 0.10 0.02 -0.55 8.40 7.83 3h78A1 ALA 110 HA -0.42 0.28 0.63 -0.75 4.34 4.07 3h78A1 ALA 110 HB3 -0.63 0.02 -0.18 -0.04 1.41 0.57 3h78A1 GLN 111 H -0.15 0.04 0.02 -0.55 8.47 7.84 3h78A1 GLN 111 HA -0.12 0.06 0.28 -0.75 4.36 3.83 3h78A1 GLN 111 HB2 -0.22 0.27 -0.09 -0.04 2.15 2.06 3h78A1 GLN 111 HB3 -0.17 -0.19 0.22 -0.04 2.02 1.84 3h78A1 GLN 111 HG2 -0.15 0.04 -0.21 -0.04 2.40 2.04 3h78A1 GLN 111 HG3 -0.11 -0.01 -0.04 -0.04 2.39 2.18 3h78A1 GLN 111 HE21 -0.10 0.19 -0.27 -0.04 6.97 6.75 3h78A1 GLN 111 HE22 -0.09 -0.01 -0.14 -0.04 7.69 7.41 3h78A1 ALA 112 H -0.23 0.12 0.23 -0.55 8.40 7.98 3h78A1 ALA 112 HA -0.21 0.01 0.36 -0.75 4.34 3.74 3h78A1 ALA 112 HB3 -0.70 0.06 0.10 -0.04 1.41 0.83 3h78A1 SER 113 H -0.21 0.36 -0.41 -0.55 8.46 7.65 3h78A1 SER 113 HA -0.02 0.10 0.50 -0.75 4.49 4.31 3h78A1 SER 113 HB2 -0.27 0.23 -0.11 -0.04 3.95 3.75 3h78A1 SER 113 HB3 0.17 -0.01 -0.13 -0.04 3.93 3.92 3h78A1 GLY 114 H -0.12 0.37 -0.71 -0.55 8.43 7.42 3h78A1 GLY 114 HA2 -0.06 -0.04 0.15 -0.51 4.01 3.55 3h78A1 GLY 114 HA3 -0.05 0.09 0.16 -0.51 4.01 3.69 3h78A1 LEU 115 H -0.01 0.19 -0.30 -0.55 8.37 7.70 3h78A1 LEU 115 HA -0.01 0.07 0.16 -0.75 4.35 3.82 3h78A1 LEU 115 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.60 3h78A1 LEU 115 HB3 -0.01 0.03 -0.15 -0.04 1.64 1.47 3h78A1 LEU 115 HG -0.04 -0.00 -0.10 -0.04 1.64 1.45 3h78A1 LEU 115 HD13 -0.07 0.01 -0.24 -0.04 0.93 0.60 3h78A1 LEU 115 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.68 3h78A1 LEU 116 H 0.06 0.17 -0.29 -0.55 8.37 7.76 3h78A1 LEU 116 HA 0.02 0.11 0.29 -0.75 4.35 4.02 3h78A1 LEU 116 HB2 0.11 0.03 -0.07 -0.04 1.64 1.66 3h78A1 LEU 116 HB3 0.03 0.04 -0.14 -0.04 1.64 1.53 3h78A1 LEU 116 HG 0.05 -0.08 -0.20 -0.04 1.64 1.36 3h78A1 LEU 116 HD13 0.08 0.01 -0.40 -0.04 0.93 0.57 3h78A1 LEU 116 HD23 0.02 0.02 -0.24 -0.04 0.89 0.65 3h78A1 TYR 117 H 0.26 0.51 -0.21 -0.55 8.29 8.30 3h78A1 TYR 117 HA -0.04 0.09 0.43 -0.75 4.56 4.28 3h78A1 TYR 117 HB2 -0.05 0.01 -0.09 -0.04 3.06 2.88 3h78A1 TYR 117 HB3 -0.05 -0.01 -0.14 -0.04 2.98 2.74 3h78A1 TYR 117 HD2 -0.07 0.02 -0.11 -0.04 7.15 6.95 3h78A1 TYR 117 HE2 -0.15 0.08 -0.01 -0.04 6.85 6.73 3h78A1 GLY 118 H 0.08 0.66 -0.21 -0.55 8.43 8.41 3h78A1 GLY 118 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 3h78A1 GLY 118 HA3 0.02 0.05 0.18 -0.51 4.01 3.75 3h78A1 LEU 119 H 0.01 0.49 -0.27 -0.55 8.37 8.05 3h78A1 LEU 119 HA -0.01 0.03 0.30 -0.75 4.35 3.91 3h78A1 LEU 119 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 3h78A1 LEU 119 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 3h78A1 LEU 119 HG 0.01 0.02 -0.26 -0.04 1.64 1.38 3h78A1 LEU 119 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.78 3h78A1 LEU 119 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 3h78A1 GLN 120 H -0.03 0.52 -0.28 -0.55 8.47 8.12 3h78A1 GLN 120 HA -0.03 0.05 0.38 -0.75 4.36 4.00 3h78A1 GLN 120 HB2 -0.12 0.03 0.06 -0.04 2.15 2.07 3h78A1 GLN 120 HB3 -0.13 0.07 0.10 -0.04 2.02 2.02 3h78A1 GLN 120 HG2 -0.15 -0.04 -0.06 -0.04 2.40 2.11 3h78A1 GLN 120 HG3 -0.07 -0.01 -0.17 -0.04 2.39 2.10 3h78A1 GLN 120 HE21 -0.04 0.11 0.03 -0.04 6.97 7.02 3h78A1 GLN 120 HE22 -0.09 -0.04 -0.02 -0.04 7.69 7.50 3h78A1 MET 121 H -0.02 0.46 -0.25 -0.55 8.47 8.12 3h78A1 MET 121 HA -0.02 0.02 0.30 -0.75 4.52 4.07 3h78A1 MET 121 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 3h78A1 MET 121 HB3 0.00 -0.02 -0.04 -0.04 2.03 1.92 3h78A1 MET 121 HG2 0.01 0.19 -0.01 -0.04 2.63 2.78 3h78A1 MET 121 HG3 0.02 -0.08 -0.08 -0.04 2.56 2.39 3h78A1 MET 121 HE3 -0.05 -0.02 -0.14 -0.04 2.10 1.85 3h78A1 ALA 122 H -0.01 0.53 -0.26 -0.55 8.40 8.12 3h78A1 ALA 122 HA -0.00 -0.02 0.23 -0.75 4.34 3.79 3h78A1 ALA 122 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 3h78A1 ARG 123 H -0.00 0.66 -0.17 -0.55 8.46 8.40 3h78A1 ARG 123 HA 0.01 0.01 0.33 -0.75 4.34 3.93 3h78A1 ARG 123 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 3h78A1 ARG 123 HB3 -0.00 0.10 0.17 -0.04 1.80 2.03 3h78A1 ARG 123 HG2 0.01 -0.00 -0.16 -0.04 1.67 1.47 3h78A1 ARG 123 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 3h78A1 ARG 123 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.05 3h78A1 ARG 123 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 3h78A1 GLY 124 H -0.01 0.55 -0.18 -0.55 8.43 8.24 3h78A1 GLY 124 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 3h78A1 GLY 124 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 3h78A1 GLN 125 H -0.01 0.52 -0.14 -0.55 8.47 8.29 3h78A1 GLN 125 HA -0.01 -0.01 0.33 -0.75 4.36 3.93 3h78A1 GLN 125 HB2 -0.01 0.11 0.04 -0.04 2.15 2.25 3h78A1 GLN 125 HB3 -0.01 -0.05 -0.15 -0.04 2.02 1.77 3h78A1 GLN 125 HG2 -0.00 0.24 0.02 -0.04 2.40 2.61 3h78A1 GLN 125 HG3 -0.00 -0.07 -0.11 -0.04 2.39 2.16 3h78A1 GLN 125 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 3h78A1 GLN 125 HE22 -0.00 0.05 -0.11 -0.04 7.69 7.59 3h78A1 ILE 126 H -0.01 0.57 -0.22 -0.55 8.25 8.05 3h78A1 ILE 126 HA -0.02 0.26 0.38 -0.75 4.18 4.04 3h78A1 ILE 126 HB -0.00 0.07 0.08 -0.04 1.89 2.00 3h78A1 ILE 126 HG12 -0.04 0.02 -0.33 -0.04 1.49 1.10 3h78A1 ILE 126 HG13 -0.01 -0.07 -0.21 -0.04 1.21 0.88 3h78A1 ILE 126 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3h78A1 ILE 126 HD13 0.00 -0.02 -0.42 -0.04 0.88 0.40 3h78A1 LEU 127 H -0.00 0.68 0.06 -0.55 8.37 8.55 3h78A1 LEU 127 HA -0.00 0.09 0.46 -0.75 4.35 4.14 3h78A1 LEU 127 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 3h78A1 LEU 127 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 3h78A1 LEU 127 HG 0.01 0.05 0.14 -0.04 1.64 1.80 3h78A1 LEU 127 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 3h78A1 LEU 127 HD23 0.01 -0.00 0.08 -0.04 0.89 0.93 3h78A1 ALA 128 H -0.01 0.42 -0.33 -0.55 8.40 7.94 3h78A1 ALA 128 HA -0.00 0.05 0.52 -0.75 4.34 4.15 3h78A1 ALA 128 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 3h78A1 GLY 129 H -0.01 0.44 -0.42 -0.55 8.43 7.89 3h78A1 GLY 129 HA2 -0.02 0.07 0.33 -0.51 4.01 3.89 3h78A1 GLY 129 HA3 -0.01 0.04 0.54 -0.51 4.01 4.07 3h78A1 LEU 130 H -0.01 0.64 0.06 -0.55 8.37 8.52 3h78A1 LEU 130 HA -0.01 0.15 0.71 -0.75 4.35 4.45 3h78A1 LEU 130 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.60 3h78A1 LEU 130 HB3 -0.00 -0.07 0.09 -0.04 1.64 1.61 3h78A1 LEU 130 HG -0.01 0.07 -0.25 -0.04 1.64 1.41 3h78A1 LEU 130 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 3h78A1 LEU 130 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 3h78A1 ALA 131 H -0.02 0.39 -0.08 -0.55 8.40 8.14 3h78A1 ALA 131 HA -0.02 0.09 0.46 -0.75 4.34 4.11 3h78A1 ALA 131 HB3 -0.01 0.00 -0.24 -0.04 1.41 1.13 3h78A1 ARG 132 H -0.07 0.08 0.14 -0.55 8.46 8.06 3h78A1 ARG 132 HA -0.15 0.24 1.00 -0.75 4.34 4.67 3h78A1 ARG 132 HB2 -0.15 0.05 0.04 -0.04 1.90 1.80 3h78A1 ARG 132 HB3 -0.27 0.02 0.13 -0.04 1.80 1.64 3h78A1 ARG 132 HG2 -1.09 -0.01 -0.12 -0.04 1.67 0.41 3h78A1 ARG 132 HG3 -0.27 -0.03 0.15 -0.04 1.67 1.48 3h78A1 ARG 132 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 3h78A1 ARG 132 HD3 -0.12 0.00 0.00 -0.04 3.22 3.06 3h78A1 HIS 133 H -0.05 0.08 0.23 -0.55 8.41 8.13 3h78A1 HIS 133 HA 0.00 0.40 1.08 -0.75 4.63 5.35 3h78A1 HIS 133 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 3h78A1 HIS 133 HB3 -0.01 -0.02 -0.07 -0.04 3.20 3.06 3h78A1 HIS 133 HD2 0.00 0.15 0.04 -0.04 6.97 7.11 3h78A1 HIS 133 HE1 0.01 0.06 -0.04 -0.04 7.75 7.74 3h78A1 VAL 134 H 0.06 0.80 0.32 -0.55 8.24 8.87 3h78A1 VAL 134 HA 0.03 0.19 1.08 -0.75 4.13 4.68 3h78A1 VAL 134 HB 0.01 -0.04 0.05 -0.04 2.12 2.10 3h78A1 VAL 134 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 3h78A1 VAL 134 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 3h78A1 LEU 135 H 0.01 0.66 0.37 -0.55 8.37 8.87 3h78A1 LEU 135 HA -0.01 0.21 0.94 -0.75 4.35 4.74 3h78A1 LEU 135 HB2 -0.01 0.02 0.02 -0.04 1.64 1.64 3h78A1 LEU 135 HB3 -0.00 -0.00 0.21 -0.04 1.64 1.81 3h78A1 LEU 135 HG -0.01 -0.08 -0.30 -0.04 1.64 1.20 3h78A1 LEU 135 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.75 3h78A1 LEU 135 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 3h78A1 VAL 136 H -0.03 0.78 0.38 -0.55 8.24 8.82 3h78A1 VAL 136 HA -0.01 0.24 1.01 -0.75 4.13 4.62 3h78A1 VAL 136 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 3h78A1 VAL 136 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.70 3h78A1 VAL 136 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.59 3h78A1 VAL 137 H -0.01 0.66 0.37 -0.55 8.24 8.70 3h78A1 VAL 137 HA -0.02 0.28 1.12 -0.75 4.13 4.75 3h78A1 VAL 137 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 3h78A1 VAL 137 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 3h78A1 VAL 137 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.65 3h78A1 CYS 138 H -0.01 0.77 0.36 -0.55 8.50 9.07 3h78A1 CYS 138 HA -0.01 0.28 1.02 -0.75 4.58 5.11 3h78A1 CYS 138 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 3h78A1 CYS 138 HB3 -0.01 -0.10 -0.28 -0.04 2.97 2.53 3h78A1 GLY 139 H -0.01 0.51 0.30 -0.55 8.43 8.69 3h78A1 GLY 139 HA2 0.01 0.28 1.04 -0.51 4.01 4.82 3h78A1 GLY 139 HA3 0.00 -0.03 0.33 -0.51 4.01 3.81 3h78A1 GLU 140 H 0.02 0.77 0.45 -0.55 8.60 9.29 3h78A1 GLU 140 HA 0.02 0.06 0.86 -0.75 4.29 4.48 3h78A1 GLU 140 HB2 0.04 0.11 0.11 -0.04 2.09 2.30 3h78A1 GLU 140 HB3 0.04 0.01 0.00 -0.04 1.99 2.01 3h78A1 GLU 140 HG2 0.01 -0.08 -0.42 -0.04 2.34 1.81 3h78A1 GLU 140 HG3 0.02 0.06 -0.04 -0.04 2.34 2.33 3h78A1 VAL 141 H 0.02 0.28 0.09 -0.55 8.24 8.07 3h78A1 VAL 141 HA 0.01 0.10 0.72 -0.75 4.13 4.21 3h78A1 VAL 141 HB -0.01 0.09 0.19 -0.04 2.12 2.34 3h78A1 VAL 141 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 3h78A1 VAL 141 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.70 3h78A1 LEU 142 H 0.03 0.34 -0.12 -0.55 8.37 8.07 3h78A1 LEU 142 HA 0.10 0.18 0.67 -0.75 4.35 4.54 3h78A1 LEU 142 HB2 0.06 0.21 -0.03 -0.04 1.64 1.84 3h78A1 LEU 142 HB3 0.13 0.03 0.01 -0.04 1.64 1.76 3h78A1 LEU 142 HG 0.06 -0.07 -0.08 -0.04 1.64 1.51 3h78A1 LEU 142 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 3h78A1 LEU 142 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.91 3h78A1 SER 143 H -0.13 0.04 -0.19 -0.55 8.46 7.63 3h78A1 SER 143 HA -0.30 0.18 0.38 -0.75 4.49 3.99 3h78A1 SER 143 HB2 -0.58 0.10 -0.02 -0.04 3.95 3.41 3h78A1 SER 143 HB3 -1.16 0.04 0.02 -0.04 3.93 2.78 3h78A1 LYS 144 H -0.06 0.06 -0.48 -0.55 8.42 7.38 3h78A1 LYS 144 HA -0.04 0.15 0.54 -0.75 4.32 4.22 3h78A1 LYS 144 HB2 -0.03 0.05 0.02 -0.04 1.87 1.86 3h78A1 LYS 144 HB3 -0.03 0.05 0.11 -0.04 1.79 1.87 3h78A1 LYS 144 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.41 3h78A1 LYS 144 HG3 -0.04 -0.13 -0.11 -0.04 1.46 1.14 3h78A1 LYS 144 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.57 3h78A1 LYS 144 HD3 -0.03 0.01 0.02 -0.04 1.68 1.65 3h78A1 LYS 144 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3h78A1 LYS 144 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 3h78A1 ARG 145 H -0.00 0.42 -0.75 -0.55 8.46 7.57 3h78A1 ARG 145 HA -0.08 0.22 0.81 -0.75 4.34 4.53 3h78A1 ARG 145 HB2 0.13 -0.03 0.13 -0.04 1.90 2.09 3h78A1 ARG 145 HB3 -0.30 -0.07 0.21 -0.04 1.80 1.60 3h78A1 ARG 145 HG2 -0.11 0.14 -0.15 -0.04 1.67 1.51 3h78A1 ARG 145 HG3 -0.02 0.03 -0.09 -0.04 1.67 1.55 3h78A1 ARG 145 HD2 -0.09 0.05 0.06 -0.04 3.22 3.20 3h78A1 ARG 145 HD3 0.00 -0.14 -0.01 -0.04 3.22 3.03 3h78A1 MET 146 H -0.00 0.25 -0.26 -0.55 8.47 7.91 3h78A1 MET 146 HA 0.10 0.04 0.75 -0.75 4.52 4.65 3h78A1 MET 146 HB2 0.01 0.10 0.11 -0.04 2.15 2.34 3h78A1 MET 146 HB3 0.04 -0.05 -0.11 -0.04 2.03 1.87 3h78A1 MET 146 HG2 0.07 -0.01 0.02 -0.04 2.63 2.67 3h78A1 MET 146 HG3 0.02 0.06 -0.01 -0.04 2.56 2.59 3h78A1 MET 146 HE3 0.10 0.02 -0.10 -0.04 2.10 2.08 3h78A1 ASP 147 H 0.08 0.19 0.18 -0.55 8.40 8.30 3h78A1 ASP 147 HA 0.02 0.14 0.84 -0.75 4.63 4.87 3h78A1 ASP 147 HB2 0.03 0.08 0.13 -0.04 2.71 2.90 3h78A1 ASP 147 HB3 0.06 -0.00 0.28 -0.04 2.70 3.00 3h78A1 CYS 148 H 0.02 0.25 0.04 -0.55 8.50 8.25 3h78A1 CYS 148 HA 0.03 0.12 0.50 -0.75 4.58 4.48 3h78A1 CYS 148 HB2 0.01 -0.01 0.07 -0.04 2.97 3.00 3h78A1 CYS 148 HB3 0.01 0.28 0.09 -0.04 2.97 3.31 3h78A1 SER 149 H 0.01 -0.01 -0.19 -0.55 8.46 7.72 3h78A1 SER 149 HA 0.00 0.18 0.56 -0.75 4.49 4.47 3h78A1 SER 149 HB2 0.00 0.01 0.18 -0.04 3.95 4.11 3h78A1 SER 149 HB3 0.00 0.10 0.13 -0.04 3.93 4.12 3h78A1 ASP 150 H -0.00 0.19 0.20 -0.55 8.40 8.24 3h78A1 ASP 150 HA -0.02 0.13 0.49 -0.75 4.63 4.48 3h78A1 ASP 150 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3h78A1 ASP 150 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 3h78A1 ARG 151 H 0.01 0.06 -0.17 -0.55 8.46 7.80 3h78A1 ARG 151 HA 0.02 0.11 0.50 -0.75 4.34 4.22 3h78A1 ARG 151 HB2 0.01 -0.01 0.11 -0.04 1.90 1.98 3h78A1 ARG 151 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 3h78A1 ARG 151 HG2 0.03 0.01 -0.01 -0.04 1.67 1.67 3h78A1 ARG 151 HG3 0.02 -0.01 0.09 -0.04 1.67 1.73 3h78A1 ARG 151 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 3h78A1 ARG 151 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 3h78A1 GLY 152 H 0.02 0.18 -0.34 -0.55 8.43 7.75 3h78A1 GLY 152 HA2 0.06 0.14 0.65 -0.51 4.01 4.35 3h78A1 GLY 152 HA3 0.05 0.05 0.35 -0.51 4.01 3.96 3h78A1 ARG 153 H 0.02 0.28 -0.24 -0.55 8.46 7.97 3h78A1 ARG 153 HA 0.03 0.05 0.29 -0.75 4.34 3.95 3h78A1 ARG 153 HB2 0.00 0.21 0.11 -0.04 1.90 2.19 3h78A1 ARG 153 HB3 -0.01 -0.03 -0.17 -0.04 1.80 1.55 3h78A1 ARG 153 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 3h78A1 ARG 153 HG3 -0.02 0.02 -0.04 -0.04 1.67 1.60 3h78A1 ARG 153 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 3h78A1 ARG 153 HD3 -0.08 0.00 0.07 -0.04 3.22 3.17 3h78A1 ASN 154 H 0.05 0.21 -0.32 -0.55 8.53 7.93 3h78A1 ASN 154 HA 0.12 0.09 0.37 -0.75 4.76 4.59 3h78A1 ASN 154 HB2 0.09 -0.03 0.11 -0.04 2.88 3.01 3h78A1 ASN 154 HB3 0.08 0.02 0.10 -0.04 2.79 2.96 3h78A1 ASN 154 HD21 0.06 0.40 0.14 -0.04 7.03 7.58 3h78A1 ASN 154 HD22 0.07 -0.16 0.08 -0.04 7.74 7.69 3h78A1 LEU 155 H 0.06 0.39 -0.17 -0.55 8.37 8.10 3h78A1 LEU 155 HA 0.04 0.17 0.89 -0.75 4.35 4.70 3h78A1 LEU 155 HB2 0.02 -0.06 0.00 -0.04 1.64 1.57 3h78A1 LEU 155 HB3 0.06 0.13 0.15 -0.04 1.64 1.94 3h78A1 LEU 155 HG -0.03 0.01 -0.14 -0.04 1.64 1.44 3h78A1 LEU 155 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 3h78A1 LEU 155 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 3h78A1 SER 156 H 0.07 0.53 0.15 -0.55 8.46 8.66 3h78A1 SER 156 HA 0.08 0.01 0.26 -0.75 4.49 4.09 3h78A1 SER 156 HB2 0.07 -0.04 -0.05 -0.04 3.95 3.89 3h78A1 SER 156 HB3 0.08 -0.07 0.10 -0.04 3.93 4.00 3h78A1 ILE 157 H 0.07 0.30 -0.34 -0.55 8.25 7.73 3h78A1 ILE 157 HA 0.06 0.07 0.34 -0.75 4.18 3.89 3h78A1 ILE 157 HB 0.08 -0.06 0.01 -0.04 1.89 1.88 3h78A1 ILE 157 HG12 0.10 0.20 -0.13 -0.04 1.49 1.62 3h78A1 ILE 157 HG13 0.08 0.02 -0.28 -0.04 1.21 0.98 3h78A1 ILE 157 HG23 0.07 0.00 -0.04 -0.04 0.93 0.92 3h78A1 ILE 157 HD13 0.22 -0.03 -0.07 -0.04 0.88 0.96 3h78A1 LEU 158 H 0.06 0.49 -0.43 -0.55 8.37 7.93 3h78A1 LEU 158 HA 0.03 0.11 0.67 -0.75 4.35 4.40 3h78A1 LEU 158 HB2 0.02 0.20 0.16 -0.04 1.64 1.98 3h78A1 LEU 158 HB3 0.01 -0.15 0.09 -0.04 1.64 1.55 3h78A1 LEU 158 HG 0.04 -0.05 -0.08 -0.04 1.64 1.52 3h78A1 LEU 158 HD13 0.03 0.00 0.17 -0.04 0.93 1.09 3h78A1 LEU 158 HD23 -0.00 0.03 0.14 -0.04 0.89 1.02 3h78A1 LEU 159 H 0.07 0.25 -0.09 -0.55 8.37 8.06 3h78A1 LEU 159 HA 0.06 0.12 0.36 -0.75 4.35 4.13 3h78A1 LEU 159 HB2 0.09 0.08 0.01 -0.04 1.64 1.78 3h78A1 LEU 159 HB3 0.07 -0.12 -0.16 -0.04 1.64 1.39 3h78A1 LEU 159 HG 0.05 0.15 -0.05 -0.04 1.64 1.75 3h78A1 LEU 159 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.95 3h78A1 LEU 159 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.72 3h78A1 GLY 160 H 0.09 0.50 0.23 -0.55 8.43 8.70 3h78A1 GLY 160 HA2 0.31 0.16 0.77 -0.51 4.01 4.74 3h78A1 GLY 160 HA3 0.15 0.28 0.35 -0.51 4.01 4.28 3h78A1 ASP 161 H 0.22 0.60 0.39 -0.55 8.40 9.06 3h78A1 ASP 161 HA 0.07 0.07 1.01 -0.75 4.63 5.03 3h78A1 ASP 161 HB2 0.15 0.20 0.19 -0.04 2.71 3.21 3h78A1 ASP 161 HB3 0.07 0.02 0.18 -0.04 2.70 2.92 3h78A1 GLY 162 H 0.05 0.47 0.46 -0.55 8.43 8.87 3h78A1 GLY 162 HA2 0.05 0.17 0.52 -0.51 4.01 4.24 3h78A1 GLY 162 HA3 0.06 0.09 0.53 -0.51 4.01 4.18 3h78A1 ALA 163 H 0.06 0.64 0.38 -0.55 8.40 8.93 3h78A1 ALA 163 HA 0.02 0.18 0.85 -0.75 4.34 4.64 3h78A1 ALA 163 HB3 0.01 0.01 -0.16 -0.04 1.41 1.23 3h78A1 GLY 164 H 0.02 0.65 0.40 -0.55 8.43 8.95 3h78A1 GLY 164 HA2 0.07 0.32 1.00 -0.51 4.01 4.90 3h78A1 GLY 164 HA3 0.02 -0.09 0.21 -0.51 4.01 3.64 3h78A1 ALA 165 H -0.01 0.78 0.35 -0.55 8.40 8.98 3h78A1 ALA 165 HA -0.04 0.26 1.12 -0.75 4.34 4.92 3h78A1 ALA 165 HB3 -0.03 0.02 -0.25 -0.04 1.41 1.10 3h78A1 VAL 166 H -0.07 0.66 0.39 -0.55 8.24 8.67 3h78A1 VAL 166 HA -0.16 0.00 0.94 -0.75 4.13 4.16 3h78A1 VAL 166 HB -0.18 0.00 -0.10 -0.04 2.12 1.80 3h78A1 VAL 166 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 3h78A1 VAL 166 HG23 -0.29 0.01 -0.04 -0.04 0.95 0.59 3h78A1 VAL 167 H -0.11 0.72 0.27 -0.55 8.24 8.57 3h78A1 VAL 167 HA -0.03 0.23 0.97 -0.75 4.13 4.55 3h78A1 VAL 167 HB -0.05 -0.00 0.05 -0.04 2.12 2.08 3h78A1 VAL 167 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 3h78A1 VAL 167 HG23 -0.05 -0.02 -0.30 -0.04 0.95 0.54 3h78A1 VAL 168 H 0.00 0.75 0.33 -0.55 8.24 8.77 3h78A1 VAL 168 HA 0.01 0.31 1.03 -0.75 4.13 4.73 3h78A1 VAL 168 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 3h78A1 VAL 168 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 3h78A1 VAL 168 HG23 -0.03 0.00 -0.13 -0.04 0.95 0.75 3h78A1 SER 169 H 0.07 0.59 0.37 -0.55 8.46 8.94 3h78A1 SER 169 HA 0.04 0.40 1.16 -0.75 4.49 5.33 3h78A1 SER 169 HB2 0.13 -0.01 0.03 -0.04 3.95 4.05 3h78A1 SER 169 HB3 0.15 0.08 0.11 -0.04 3.93 4.23 3h78A1 ALA 170 H -0.10 0.32 0.28 -0.55 8.40 8.36 3h78A1 ALA 170 HA -0.00 0.03 0.54 -0.75 4.34 4.15 3h78A1 ALA 170 HB3 -0.05 0.03 0.15 -0.04 1.41 1.50 3h78A1 GLY 171 H 0.02 0.24 -0.02 -0.55 8.43 8.12 3h78A1 GLY 171 HA2 0.04 0.09 0.80 -0.51 4.01 4.43 3h78A1 GLY 171 HA3 0.03 0.27 0.27 -0.51 4.01 4.07 3h78A1 GLU 172 H 0.02 0.06 0.11 -0.55 8.60 8.24 3h78A1 GLU 172 HA 0.01 0.42 0.93 -0.75 4.29 4.90 3h78A1 GLU 172 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 3h78A1 GLU 172 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 3h78A1 GLU 172 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 3h78A1 GLU 172 HG3 0.01 0.04 -0.45 -0.04 2.34 1.90 3h78A1 SER 173 H 0.01 0.22 0.03 -0.55 8.46 8.17 3h78A1 SER 173 HA -0.00 0.21 0.95 -0.75 4.49 4.90 3h78A1 SER 173 HB2 -0.00 0.10 -0.03 -0.04 3.95 3.97 3h78A1 SER 173 HB3 -0.01 0.02 0.03 -0.04 3.93 3.94 3h78A1 LEU 174 H -0.00 0.18 0.17 -0.55 8.37 8.17 3h78A1 LEU 174 HA -0.00 0.20 0.81 -0.75 4.35 4.61 3h78A1 LEU 174 HB2 0.00 -0.04 0.09 -0.04 1.64 1.66 3h78A1 LEU 174 HB3 0.00 0.05 0.12 -0.04 1.64 1.78 3h78A1 LEU 174 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 3h78A1 LEU 174 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 3h78A1 LEU 174 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 3h78A1 GLU 175 H -0.01 -0.05 -0.09 -0.55 8.60 7.89 3h78A1 GLU 175 HA -0.02 0.19 0.59 -0.75 4.29 4.30 3h78A1 GLU 175 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 3h78A1 GLU 175 HB3 -0.02 0.05 0.06 -0.04 1.99 2.03 3h78A1 GLU 175 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 3h78A1 GLU 175 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.20 3h78A1 ASP 176 H -0.04 0.06 -0.29 -0.55 8.40 7.58 3h78A1 ASP 176 HA -0.13 0.22 0.69 -0.75 4.63 4.66 3h78A1 ASP 176 HB2 -0.12 0.13 -0.03 -0.04 2.71 2.65 3h78A1 ASP 176 HB3 -0.07 0.05 -0.23 -0.04 2.70 2.42 3h78A1 GLY 177 H -0.33 0.64 0.25 -0.55 8.43 8.45 3h78A1 GLY 177 HA2 -0.44 -0.07 0.36 -0.51 4.01 3.35 3h78A1 GLY 177 HA3 -0.09 0.22 0.58 -0.51 4.01 4.21 3h78A1 LEU 178 H 0.07 0.69 0.13 -0.55 8.37 8.71 3h78A1 LEU 178 HA 0.18 0.01 0.64 -0.75 4.35 4.44 3h78A1 LEU 178 HB2 0.27 -0.06 0.01 -0.04 1.64 1.82 3h78A1 LEU 178 HB3 0.11 0.05 0.16 -0.04 1.64 1.92 3h78A1 LEU 178 HG 0.08 0.00 -0.28 -0.04 1.64 1.41 3h78A1 LEU 178 HD13 0.16 0.01 -0.08 -0.04 0.93 0.98 3h78A1 LEU 178 HD23 0.06 -0.03 -0.13 -0.04 0.89 0.75 3h78A1 LEU 179 H -0.03 0.37 0.36 -0.55 8.37 8.52 3h78A1 LEU 179 HA -0.02 0.12 0.37 -0.75 4.35 4.07 3h78A1 LEU 179 HB2 -0.11 0.03 0.04 -0.04 1.64 1.56 3h78A1 LEU 179 HB3 -0.16 -0.04 -0.06 -0.04 1.64 1.34 3h78A1 LEU 179 HG -0.06 0.02 -0.06 -0.04 1.64 1.49 3h78A1 LEU 179 HD13 -0.09 0.09 -0.43 -0.04 0.93 0.45 3h78A1 LEU 179 HD23 -0.10 -0.01 -0.13 -0.04 0.89 0.61 3h78A1 ASP 180 H 0.01 0.36 0.18 -0.55 8.40 8.40 3h78A1 ASP 180 HA 0.06 0.15 0.50 -0.75 4.63 4.59 3h78A1 ASP 180 HB2 0.13 0.17 -0.32 -0.04 2.71 2.65 3h78A1 ASP 180 HB3 0.07 -0.10 -0.09 -0.04 2.70 2.54 3h78A1 LEU 181 H 0.05 0.33 0.12 -0.55 8.37 8.33 3h78A1 LEU 181 HA 0.05 0.00 0.79 -0.75 4.35 4.43 3h78A1 LEU 181 HB2 0.04 0.00 -0.13 -0.04 1.64 1.50 3h78A1 LEU 181 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 3h78A1 LEU 181 HG -0.04 0.00 -0.22 -0.04 1.64 1.34 3h78A1 LEU 181 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3h78A1 LEU 181 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 3h78A1 ARG 182 H 0.05 0.74 0.33 -0.55 8.46 9.03 3h78A1 ARG 182 HA 0.01 0.17 0.97 -0.75 4.34 4.74 3h78A1 ARG 182 HB2 0.10 -0.03 0.10 -0.04 1.90 2.03 3h78A1 ARG 182 HB3 0.09 0.05 -0.01 -0.04 1.80 1.88 3h78A1 ARG 182 HG2 0.05 0.08 -0.06 -0.04 1.67 1.70 3h78A1 ARG 182 HG3 0.08 -0.14 -0.41 -0.04 1.67 1.16 3h78A1 ARG 182 HD2 0.09 -0.02 -0.11 -0.04 3.22 3.14 3h78A1 ARG 182 HD3 0.07 0.00 -0.08 -0.04 3.22 3.17 3h78A1 LEU 183 H -0.06 0.22 0.19 -0.55 8.37 8.17 3h78A1 LEU 183 HA -0.08 0.19 1.03 -0.75 4.35 4.74 3h78A1 LEU 183 HB2 -0.32 0.01 0.01 -0.04 1.64 1.30 3h78A1 LEU 183 HB3 -0.58 0.03 0.08 -0.04 1.64 1.13 3h78A1 LEU 183 HG -0.22 -0.01 -0.20 -0.04 1.64 1.16 3h78A1 LEU 183 HD13 -0.83 0.01 -0.07 -0.04 0.93 0.00 3h78A1 LEU 183 HD23 -0.21 0.02 -0.22 -0.04 0.89 0.43 3h78A1 GLY 184 H -0.55 0.59 0.35 -0.55 8.43 8.28 3h78A1 GLY 184 HA2 -0.35 0.14 0.58 -0.51 4.01 3.87 3h78A1 GLY 184 HA3 -0.74 0.04 0.28 -0.51 4.01 3.09 3h78A1 ALA 185 H -0.61 0.38 0.22 -0.55 8.40 7.85 3h78A1 ALA 185 HA -0.86 0.11 0.55 -0.75 4.34 3.39 3h78A1 ALA 185 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 3h78A1 ASP 186 H 0.05 0.60 0.07 -0.55 8.40 8.57 3h78A1 ASP 186 HA 0.17 0.14 0.66 -0.75 4.63 4.84 3h78A1 ASP 186 HB2 0.65 0.13 -0.10 -0.04 2.71 3.35 3h78A1 ASP 186 HB3 0.66 -0.05 0.14 -0.04 2.70 3.42 3h78A1 GLY 187 H 0.10 0.23 0.06 -0.55 8.43 8.28 3h78A1 GLY 187 HA2 0.19 0.42 0.49 -0.51 4.01 4.61 3h78A1 GLY 187 HA3 0.11 0.08 0.36 -0.51 4.01 4.05 3h78A1 ASN 188 H 0.12 0.08 -0.30 -0.55 8.53 7.88 3h78A1 ASN 188 HA -0.03 0.12 0.63 -0.75 4.76 4.73 3h78A1 ASN 188 HB2 -0.06 -0.01 0.01 -0.04 2.88 2.79 3h78A1 ASN 188 HB3 -0.25 0.04 0.05 -0.04 2.79 2.58 3h78A1 ASN 188 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 3h78A1 ASN 188 HD22 0.09 -0.01 0.02 -0.04 7.74 7.80 3h78A1 TYR 189 H 0.25 0.45 -0.17 -0.55 8.29 8.26 3h78A1 TYR 189 HA 0.02 0.18 0.75 -0.75 4.56 4.76 3h78A1 TYR 189 HB2 0.05 0.03 0.19 -0.04 3.06 3.29 3h78A1 TYR 189 HB3 -0.02 -0.08 0.15 -0.04 2.98 2.99 3h78A1 TYR 189 HD2 -0.05 -0.00 0.00 -0.04 7.15 7.06 3h78A1 TYR 189 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.76 3h78A1 PHE 190 H 0.24 0.48 -0.37 -0.55 8.34 8.14 3h78A1 PHE 190 HA 0.05 0.03 0.28 -0.75 4.62 4.23 3h78A1 PHE 190 HB2 0.02 0.22 0.25 -0.04 3.15 3.61 3h78A1 PHE 190 HB3 0.01 -0.03 0.08 -0.04 3.06 3.08 3h78A1 PHE 190 HD2 0.01 0.02 -0.08 -0.04 7.28 7.20 3h78A1 PHE 190 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 3h78A1 PHE 190 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 3h78A1 ASP 191 H 0.17 0.16 -0.35 -0.55 8.40 7.83 3h78A1 ASP 191 HA 0.10 0.11 0.35 -0.75 4.63 4.43 3h78A1 ASP 191 HB2 0.09 0.02 0.07 -0.04 2.71 2.86 3h78A1 ASP 191 HB3 0.15 0.01 0.00 -0.04 2.70 2.82 3h78A1 LEU 192 H 0.10 0.52 -0.40 -0.55 8.37 8.04 3h78A1 LEU 192 HA 0.10 0.00 0.46 -0.75 4.35 4.16 3h78A1 LEU 192 HB2 0.12 0.03 0.12 -0.04 1.64 1.86 3h78A1 LEU 192 HB3 0.14 -0.06 0.03 -0.04 1.64 1.71 3h78A1 LEU 192 HG 0.26 0.04 0.05 -0.04 1.64 1.96 3h78A1 LEU 192 HD13 0.18 -0.01 0.00 -0.04 0.93 1.06 3h78A1 LEU 192 HD23 0.18 -0.00 -0.14 -0.04 0.89 0.89 3h78A1 LEU 193 H -0.03 0.28 -0.24 -0.55 8.37 7.84 3h78A1 LEU 193 HA 0.02 0.34 0.69 -0.75 4.35 4.65 3h78A1 LEU 193 HB2 -0.00 0.02 -0.22 -0.04 1.64 1.40 3h78A1 LEU 193 HB3 -0.06 -0.14 0.13 -0.04 1.64 1.52 3h78A1 LEU 193 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 3h78A1 LEU 193 HD13 -0.15 -0.02 -0.03 -0.04 0.93 0.69 3h78A1 LEU 193 HD23 -0.20 -0.00 -0.19 -0.04 0.89 0.45 3h78A1 MET 194 H 0.04 0.54 0.27 -0.55 8.47 8.78 3h78A1 MET 194 HA -0.09 0.00 0.83 -0.75 4.52 4.51 3h78A1 MET 194 HB2 -0.10 0.00 -0.01 -0.04 2.15 2.00 3h78A1 MET 194 HB3 -0.25 0.00 -0.17 -0.04 2.03 1.57 3h78A1 MET 194 HG2 0.10 -0.04 -0.09 -0.04 2.63 2.55 3h78A1 MET 194 HG3 0.04 0.07 0.05 -0.04 2.56 2.68 3h78A1 MET 194 HE3 0.23 0.03 -0.20 -0.04 2.10 2.11 3h78A1 THR 195 H 0.01 0.25 0.11 -0.55 8.28 8.09 3h78A1 THR 195 HA 0.01 0.37 0.83 -0.75 4.39 4.85 3h78A1 THR 195 HB -0.04 -0.03 0.08 -0.04 4.32 4.30 3h78A1 THR 195 HG23 -0.14 0.04 -0.27 -0.04 1.22 0.81 3h78A1 ALA 196 H 0.01 0.31 0.16 -0.55 8.40 8.32 3h78A1 ALA 196 HA 0.06 -0.02 0.24 -0.75 4.34 3.87 3h78A1 ALA 196 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 3h78A1 ALA 197 H -0.06 0.45 -0.12 -0.55 8.40 8.12 3h78A1 ALA 197 HA -0.16 0.04 0.53 -0.75 4.34 4.00 3h78A1 ALA 197 HB3 -0.10 -0.04 -0.28 -0.04 1.41 0.95 3h78A1 PRO 198 HA -0.39 0.12 0.50 -0.51 4.44 4.16 3h78A1 PRO 198 HB2 -1.77 -0.04 -0.07 -0.04 2.28 0.35 3h78A1 PRO 198 HB3 -0.46 -0.03 0.04 -0.04 2.02 1.53 3h78A1 PRO 198 HG2 -0.25 0.01 0.04 -0.04 2.03 1.79 3h78A1 PRO 198 HG3 -0.20 -0.00 0.06 -0.04 2.03 1.85 3h78A1 PRO 198 HD2 -0.09 0.14 0.31 -0.04 3.68 3.99 3h78A1 PRO 198 HD3 -0.13 0.06 0.24 -0.04 3.65 3.77 3h78A1 GLY 199 H -0.64 0.49 0.37 -0.55 8.43 8.10 3h78A1 GLY 199 HA2 -0.04 0.06 0.58 -0.51 4.01 4.10 3h78A1 GLY 199 HA3 -0.08 0.17 0.36 -0.51 4.01 3.95 3h78A1 SER 200 H 0.20 0.18 0.16 -0.55 8.46 8.45 3h78A1 SER 200 HA 0.18 0.15 0.55 -0.75 4.49 4.62 3h78A1 SER 200 HB2 0.08 0.07 0.13 -0.04 3.95 4.19 3h78A1 SER 200 HB3 0.15 -0.03 0.09 -0.04 3.93 4.10 3h78A1 ALA 201 H 0.04 0.02 -0.27 -0.55 8.40 7.65 3h78A1 ALA 201 HA 0.01 0.13 0.66 -0.75 4.34 4.39 3h78A1 ALA 201 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 3h78A1 SER 202 H 0.00 0.14 -0.29 -0.55 8.46 7.77 3h78A1 SER 202 HA -0.00 0.07 0.51 -0.75 4.49 4.32 3h78A1 SER 202 HB2 -0.02 0.29 0.05 -0.04 3.95 4.23 3h78A1 SER 202 HB3 -0.02 -0.17 0.14 -0.04 3.93 3.84 3h78A1 PRO 203 HA 0.01 0.13 0.47 -0.51 4.44 4.54 3h78A1 PRO 203 HB2 0.01 -0.10 0.03 -0.04 2.28 2.18 3h78A1 PRO 203 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3h78A1 PRO 203 HG2 0.00 -0.04 0.09 -0.04 2.03 2.04 3h78A1 PRO 203 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 3h78A1 PRO 203 HD2 -0.00 -0.04 0.22 -0.04 3.68 3.82 3h78A1 PRO 203 HD3 0.00 0.18 0.19 -0.04 3.65 3.99 3h78A1 THR 204 H 0.02 0.06 -0.12 -0.55 8.28 7.69 3h78A1 THR 204 HA 0.06 0.27 0.44 -0.75 4.39 4.40 3h78A1 THR 204 HB 0.05 -0.08 0.04 -0.04 4.32 4.30 3h78A1 THR 204 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 3h78A1 PHE 205 H 0.19 0.16 0.05 -0.55 8.34 8.19 3h78A1 PHE 205 HA -0.02 0.25 0.18 -0.75 4.62 4.28 3h78A1 PHE 205 HB2 -0.03 0.05 0.08 -0.04 3.15 3.20 3h78A1 PHE 205 HB3 -0.06 -0.02 0.06 -0.04 3.06 3.00 3h78A1 PHE 205 HD2 -0.08 0.03 -0.23 -0.04 7.28 6.95 3h78A1 PHE 205 HE2 -0.34 -0.01 -0.08 -0.04 7.38 6.91 3h78A1 PHE 205 HZ 0.10 0.06 -0.11 -0.04 7.32 7.33 3h78A1 LEU 206 H 0.09 0.09 -0.20 -0.55 8.37 7.80 3h78A1 LEU 206 HA -0.11 0.20 0.89 -0.75 4.35 4.57 3h78A1 LEU 206 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 3h78A1 LEU 206 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 3h78A1 LEU 206 HG -0.10 -0.04 -0.25 -0.04 1.64 1.22 3h78A1 LEU 206 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 3h78A1 LEU 206 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 3h78A1 ASP 207 H -0.05 0.34 -0.19 -0.55 8.40 7.95 3h78A1 ASP 207 HA -0.00 0.05 0.43 -0.75 4.63 4.34 3h78A1 ASP 207 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 3h78A1 ASP 207 HB3 -0.03 -0.02 0.17 -0.04 2.70 2.78 3h78A1 GLU 208 H -0.01 0.20 0.21 -0.55 8.60 8.46 3h78A1 GLU 208 HA -0.02 0.11 0.38 -0.75 4.29 4.01 3h78A1 GLU 208 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 3h78A1 GLU 208 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 3h78A1 GLU 208 HG2 -0.01 0.04 0.06 -0.04 2.34 2.38 3h78A1 GLU 208 HG3 -0.01 0.05 0.12 -0.04 2.34 2.46 3h78A1 ASN 209 H -0.01 0.08 -0.13 -0.55 8.53 7.93 3h78A1 ASN 209 HA -0.01 0.13 0.41 -0.75 4.76 4.54 3h78A1 ASN 209 HB2 -0.01 -0.04 0.07 -0.04 2.88 2.86 3h78A1 ASN 209 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.82 3h78A1 ASN 209 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 3h78A1 ASN 209 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 3h78A1 VAL 210 H -0.02 0.04 -0.18 -0.55 8.24 7.54 3h78A1 VAL 210 HA -0.01 0.10 0.40 -0.75 4.13 3.86 3h78A1 VAL 210 HB -0.03 0.06 0.09 -0.04 2.12 2.20 3h78A1 VAL 210 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.73 3h78A1 VAL 210 HG23 -0.02 0.00 0.04 -0.04 0.95 0.94 3h78A1 LEU 211 H -0.03 0.52 -0.21 -0.55 8.37 8.10 3h78A1 LEU 211 HA -0.04 -0.12 0.38 -0.75 4.35 3.82 3h78A1 LEU 211 HB2 -0.03 0.12 0.08 -0.04 1.64 1.76 3h78A1 LEU 211 HB3 -0.03 0.01 -0.03 -0.04 1.64 1.55 3h78A1 LEU 211 HG -0.05 0.09 -0.10 -0.04 1.64 1.54 3h78A1 LEU 211 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 3h78A1 LEU 211 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 3h78A1 ARG 212 H -0.02 0.56 -0.10 -0.55 8.46 8.35 3h78A1 ARG 212 HA -0.01 0.01 0.36 -0.75 4.34 3.95 3h78A1 ARG 212 HB2 -0.01 0.07 0.15 -0.04 1.90 2.07 3h78A1 ARG 212 HB3 -0.01 0.10 0.16 -0.04 1.80 2.00 3h78A1 ARG 212 HG2 -0.01 0.00 -0.08 -0.04 1.67 1.54 3h78A1 ARG 212 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 3h78A1 ARG 212 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 3h78A1 ARG 212 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 3h78A1 GLU 213 H -0.01 0.37 -0.37 -0.55 8.60 8.04 3h78A1 GLU 213 HA -0.00 0.10 0.53 -0.75 4.29 4.17 3h78A1 GLU 213 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3h78A1 GLU 213 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.06 3h78A1 GLU 213 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 3h78A1 GLU 213 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 3h78A1 GLY 214 H -0.02 0.50 -0.48 -0.55 8.43 7.89 3h78A1 GLY 214 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 3h78A1 GLY 214 HA3 -0.01 0.09 0.61 -0.51 4.01 4.20 3h78A1 GLY 215 H -0.02 0.54 0.03 -0.55 8.43 8.43 3h78A1 GLY 215 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 3h78A1 GLY 215 HA3 -0.03 0.00 0.16 -0.51 4.01 3.63 3h78A1 GLY 216 H -0.05 0.08 -0.30 -0.55 8.43 7.61 3h78A1 GLY 216 HA2 -0.09 0.38 0.62 -0.51 4.01 4.40 3h78A1 GLY 216 HA3 -0.08 -0.03 0.24 -0.51 4.01 3.63 3h78A1 GLU 217 H -0.05 0.38 -0.36 -0.55 8.60 8.02 3h78A1 GLU 217 HA -0.15 0.12 0.72 -0.75 4.29 4.22 3h78A1 GLU 217 HB2 -0.00 0.14 0.04 -0.04 2.09 2.22 3h78A1 GLU 217 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 3h78A1 GLU 217 HG2 -0.03 -0.08 -0.03 -0.04 2.34 2.16 3h78A1 GLU 217 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 3h78A1 PHE 218 H -0.21 0.14 0.15 -0.55 8.34 7.88 3h78A1 PHE 218 HA -0.01 0.05 0.44 -0.75 4.62 4.34 3h78A1 PHE 218 HB2 0.00 -0.01 0.13 -0.04 3.15 3.23 3h78A1 PHE 218 HB3 0.00 -0.06 -0.08 -0.04 3.06 2.87 3h78A1 PHE 218 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 3h78A1 PHE 218 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 3h78A1 PHE 218 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.16 3h78A1 LEU 219 H 0.14 0.52 0.31 -0.55 8.37 8.80 3h78A1 LEU 219 HA 0.08 0.13 0.81 -0.75 4.35 4.62 3h78A1 LEU 219 HB2 0.06 0.10 0.03 -0.04 1.64 1.79 3h78A1 LEU 219 HB3 0.06 -0.05 0.24 -0.04 1.64 1.85 3h78A1 LEU 219 HG 0.05 -0.02 -0.17 -0.04 1.64 1.46 3h78A1 LEU 219 HD13 0.04 0.00 0.05 -0.04 0.93 0.99 3h78A1 LEU 219 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 3h78A1 MET 220 H 0.07 0.21 0.11 -0.55 8.47 8.32 3h78A1 MET 220 HA 0.05 0.33 1.12 -0.75 4.52 5.27 3h78A1 MET 220 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.05 3h78A1 MET 220 HB3 0.05 -0.04 0.07 -0.04 2.03 2.06 3h78A1 MET 220 HG2 0.06 -0.10 -0.54 -0.04 2.63 2.01 3h78A1 MET 220 HG3 0.04 0.14 -0.00 -0.04 2.56 2.70 3h78A1 MET 220 HE3 0.06 -0.01 -0.17 -0.04 2.10 1.94 3h78A1 ARG 221 H 0.06 0.75 0.31 -0.55 8.46 9.04 3h78A1 ARG 221 HA 0.06 0.08 0.85 -0.75 4.34 4.57 3h78A1 ARG 221 HB2 0.08 -0.04 0.28 -0.04 1.90 2.18 3h78A1 ARG 221 HB3 0.07 -0.07 0.11 -0.04 1.80 1.87 3h78A1 ARG 221 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 3h78A1 ARG 221 HG3 0.06 0.17 0.01 -0.04 1.67 1.86 3h78A1 ARG 221 HD2 0.05 0.01 -0.06 -0.04 3.22 3.19 3h78A1 ARG 221 HD3 0.07 -0.03 -0.23 -0.04 3.22 2.99 3h78A1 GLY 222 H 0.07 0.25 0.08 -0.55 8.43 8.28 3h78A1 GLY 222 HA2 0.10 0.07 0.15 -0.51 4.01 3.81 3h78A1 GLY 222 HA3 0.09 0.10 0.30 -0.51 4.01 3.98 3h78A1 ARG 223 H 0.06 0.12 0.05 -0.55 8.46 8.13 3h78A1 ARG 223 HA 0.06 0.08 0.46 -0.75 4.34 4.18 3h78A1 ARG 223 HB2 -0.01 0.02 0.12 -0.04 1.90 1.99 3h78A1 ARG 223 HB3 0.03 0.04 0.11 -0.04 1.80 1.94 3h78A1 ARG 223 HG2 -0.03 0.05 -0.01 -0.04 1.67 1.64 3h78A1 ARG 223 HG3 0.00 -0.01 -0.17 -0.04 1.67 1.45 3h78A1 ARG 223 HD2 -0.15 -0.07 0.10 -0.04 3.22 3.06 3h78A1 ARG 223 HD3 -0.17 0.04 0.02 -0.04 3.22 3.07 3h78A1 PRO 224 HA 0.11 0.07 0.47 -0.51 4.44 4.58 3h78A1 PRO 224 HB2 0.12 0.08 0.01 -0.04 2.28 2.45 3h78A1 PRO 224 HB3 0.12 0.05 0.06 -0.04 2.02 2.20 3h78A1 PRO 224 HG2 0.07 0.07 0.02 -0.04 2.03 2.14 3h78A1 PRO 224 HG3 0.06 0.07 0.03 -0.04 2.03 2.15 3h78A1 PRO 224 HD2 0.08 0.03 -0.45 -0.04 3.68 3.29 3h78A1 PRO 224 HD3 0.05 0.06 0.07 -0.04 3.65 3.80 3h78A1 MET 225 H 0.13 0.56 -0.23 -0.55 8.47 8.37 3h78A1 MET 225 HA 0.17 -0.02 0.50 -0.75 4.52 4.42 3h78A1 MET 225 HB2 0.13 0.15 0.13 -0.04 2.15 2.51 3h78A1 MET 225 HB3 0.12 0.09 0.06 -0.04 2.03 2.26 3h78A1 MET 225 HG2 0.17 -0.05 -0.12 -0.04 2.63 2.59 3h78A1 MET 225 HG3 0.26 -0.06 -0.00 -0.04 2.56 2.72 3h78A1 MET 225 HE3 0.14 -0.03 -0.12 -0.04 2.10 2.05 3h78A1 PHE 226 H 0.22 0.62 -0.01 -0.55 8.34 8.62 3h78A1 PHE 226 HA -0.03 -0.05 0.44 -0.75 4.62 4.22 3h78A1 PHE 226 HB2 -0.00 0.12 0.17 -0.04 3.15 3.40 3h78A1 PHE 226 HB3 -0.01 0.11 0.20 -0.04 3.06 3.32 3h78A1 PHE 226 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.04 3h78A1 PHE 226 HE2 -0.04 0.02 -0.07 -0.04 7.38 7.26 3h78A1 PHE 226 HZ -0.04 0.10 -0.26 -0.04 7.32 7.08 3h78A1 GLU 227 H 0.20 0.57 -0.12 -0.55 8.60 8.71 3h78A1 GLU 227 HA 0.14 0.03 0.41 -0.75 4.29 4.11 3h78A1 GLU 227 HB2 0.10 0.08 0.15 -0.04 2.09 2.38 3h78A1 GLU 227 HB3 0.06 -0.02 0.01 -0.04 1.99 2.01 3h78A1 GLU 227 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 3h78A1 GLU 227 HG3 0.08 0.21 0.08 -0.04 2.34 2.67 3h78A1 HIS 228 H 0.11 0.59 -0.04 -0.55 8.41 8.52 3h78A1 HIS 228 HA -0.18 0.04 0.40 -0.75 4.63 4.14 3h78A1 HIS 228 HB2 -0.10 0.09 0.13 -0.04 3.26 3.34 3h78A1 HIS 228 HB3 -0.07 -0.00 0.09 -0.04 3.20 3.17 3h78A1 HIS 228 HD2 -0.35 0.03 -0.00 -0.04 6.97 6.60 3h78A1 HIS 228 HE1 0.04 -0.05 -0.06 -0.04 7.75 7.63 3h78A1 ALA 229 H -0.26 0.72 -0.12 -0.55 8.40 8.20 3h78A1 ALA 229 HA -1.86 -0.03 0.39 -0.75 4.34 2.08 3h78A1 ALA 229 HB3 -0.42 -0.00 0.06 -0.04 1.41 1.00 3h78A1 SER 230 H -0.28 0.63 -0.04 -0.55 8.46 8.23 3h78A1 SER 230 HA -0.22 -0.01 0.39 -0.75 4.49 3.90 3h78A1 SER 230 HB2 -0.10 -0.02 -0.00 -0.04 3.95 3.79 3h78A1 SER 230 HB3 -0.23 -0.04 0.14 -0.04 3.93 3.76 3h78A1 GLN 231 H -0.20 0.57 -0.14 -0.55 8.47 8.15 3h78A1 GLN 231 HA -0.14 0.03 0.33 -0.75 4.36 3.83 3h78A1 GLN 231 HB2 -0.21 0.08 0.14 -0.04 2.15 2.11 3h78A1 GLN 231 HB3 -0.16 -0.05 -0.00 -0.04 2.02 1.77 3h78A1 GLN 231 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.28 3h78A1 GLN 231 HG3 -0.06 0.01 0.08 -0.04 2.39 2.37 3h78A1 GLN 231 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 3h78A1 GLN 231 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 3h78A1 THR 232 H -0.48 0.62 -0.18 -0.55 8.28 7.69 3h78A1 THR 232 HA -0.48 0.01 0.44 -0.75 4.39 3.60 3h78A1 THR 232 HB -0.54 0.06 0.14 -0.04 4.32 3.93 3h78A1 THR 232 HG23 -0.71 -0.03 -0.15 -0.04 1.22 0.30 3h78A1 LEU 233 H -0.29 0.68 -0.05 -0.55 8.37 8.17 3h78A1 LEU 233 HA -0.06 -0.02 0.36 -0.75 4.35 3.88 3h78A1 LEU 233 HB2 -0.13 0.11 0.11 -0.04 1.64 1.70 3h78A1 LEU 233 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 3h78A1 LEU 233 HG -0.12 0.07 0.02 -0.04 1.64 1.56 3h78A1 LEU 233 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 3h78A1 LEU 233 HD23 0.10 -0.03 -0.23 -0.04 0.89 0.69 3h78A1 VAL 234 H -0.15 0.57 -0.19 -0.55 8.24 7.92 3h78A1 VAL 234 HA -0.07 0.02 0.37 -0.75 4.13 3.70 3h78A1 VAL 234 HB -0.11 0.10 0.11 -0.04 2.12 2.18 3h78A1 VAL 234 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.72 3h78A1 VAL 234 HG23 -0.09 0.02 0.03 -0.04 0.95 0.88 3h78A1 ARG 235 H -0.16 0.50 -0.18 -0.55 8.46 8.07 3h78A1 ARG 235 HA -0.08 0.02 0.35 -0.75 4.34 3.88 3h78A1 ARG 235 HB2 -0.16 0.10 0.13 -0.04 1.90 1.93 3h78A1 ARG 235 HB3 -0.23 0.04 0.16 -0.04 1.80 1.73 3h78A1 ARG 235 HG2 -0.09 -0.04 -0.22 -0.04 1.67 1.28 3h78A1 ARG 235 HG3 -0.08 -0.01 0.01 -0.04 1.67 1.55 3h78A1 ARG 235 HD2 -0.07 -0.01 -0.05 -0.04 3.22 3.05 3h78A1 ARG 235 HD3 -0.15 0.01 -0.04 -0.04 3.22 3.00 3h78A1 ILE 236 H -0.14 0.66 -0.07 -0.55 8.25 8.14 3h78A1 ILE 236 HA -0.01 0.01 0.29 -0.75 4.18 3.72 3h78A1 ILE 236 HB 0.09 -0.04 -0.04 -0.04 1.89 1.86 3h78A1 ILE 236 HG12 -0.06 0.23 0.10 -0.04 1.49 1.71 3h78A1 ILE 236 HG13 0.04 0.02 -0.16 -0.04 1.21 1.07 3h78A1 ILE 236 HG23 -0.23 0.02 -0.06 -0.04 0.93 0.62 3h78A1 ILE 236 HD13 0.16 -0.05 -0.13 -0.04 0.88 0.83 3h78A1 ALA 237 H -0.03 0.51 -0.22 -0.55 8.40 8.12 3h78A1 ALA 237 HA 0.03 0.00 0.51 -0.75 4.34 4.12 3h78A1 ALA 237 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 3h78A1 GLY 238 H -0.03 0.56 -0.10 -0.55 8.43 8.32 3h78A1 GLY 238 HA2 -0.01 0.01 0.42 -0.51 4.01 3.93 3h78A1 GLY 238 HA3 -0.02 0.09 0.31 -0.51 4.01 3.88 3h78A1 GLU 239 H -0.00 0.56 -0.12 -0.55 8.60 8.49 3h78A1 GLU 239 HA 0.01 0.01 0.39 -0.75 4.29 3.95 3h78A1 GLU 239 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 3h78A1 GLU 239 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 3h78A1 GLU 239 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 3h78A1 GLU 239 HG3 -0.01 0.24 0.03 -0.04 2.34 2.56 3h78A1 MET 240 H 0.05 0.53 -0.23 -0.55 8.47 8.27 3h78A1 MET 240 HA 0.12 0.01 0.35 -0.75 4.52 4.24 3h78A1 MET 240 HB2 0.08 -0.03 0.03 -0.04 2.15 2.19 3h78A1 MET 240 HB3 0.06 0.10 0.09 -0.04 2.03 2.24 3h78A1 MET 240 HG2 0.06 -0.04 -0.25 -0.04 2.63 2.36 3h78A1 MET 240 HG3 0.08 0.05 -0.35 -0.04 2.56 2.30 3h78A1 MET 240 HE3 0.09 -0.06 -0.33 -0.04 2.10 1.75 3h78A1 LEU 241 H 0.05 0.52 -0.16 -0.55 8.37 8.23 3h78A1 LEU 241 HA 0.08 0.01 0.29 -0.75 4.35 3.97 3h78A1 LEU 241 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 3h78A1 LEU 241 HB3 0.03 0.16 -0.16 -0.04 1.64 1.62 3h78A1 LEU 241 HG 0.03 0.14 -0.02 -0.04 1.64 1.74 3h78A1 LEU 241 HD13 0.00 -0.05 -0.19 -0.04 0.93 0.65 3h78A1 LEU 241 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.61 3h78A1 ALA 242 H 0.03 0.60 -0.11 -0.55 8.40 8.37 3h78A1 ALA 242 HA 0.01 0.02 0.40 -0.75 4.34 4.03 3h78A1 ALA 242 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 3h78A1 ALA 243 H 0.02 0.54 -0.22 -0.55 8.40 8.19 3h78A1 ALA 243 HA -0.08 -0.03 0.34 -0.75 4.34 3.82 3h78A1 ALA 243 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 3h78A1 HIS 244 H 0.09 0.35 -0.60 -0.55 8.41 7.71 3h78A1 HIS 244 HA 0.01 0.17 0.87 -0.75 4.63 4.92 3h78A1 HIS 244 HB2 0.01 0.03 0.02 -0.04 3.26 3.28 3h78A1 HIS 244 HB3 0.01 -0.03 0.11 -0.04 3.20 3.25 3h78A1 HIS 244 HD2 0.02 0.32 -0.07 -0.04 6.97 7.20 3h78A1 HIS 244 HE1 0.01 0.07 -0.08 -0.04 7.75 7.71 3h78A1 GLU 245 H 0.02 0.48 -0.15 -0.55 8.60 8.40 3h78A1 GLU 245 HA 0.02 0.01 0.35 -0.75 4.29 3.91 3h78A1 GLU 245 HB2 0.02 0.11 -0.06 -0.04 2.09 2.12 3h78A1 GLU 245 HB3 0.01 -0.08 0.21 -0.04 1.99 2.09 3h78A1 GLU 245 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3h78A1 GLU 245 HG3 -0.01 0.08 -0.06 -0.04 2.34 2.31 3h78A1 LEU 246 H 0.06 0.60 -0.10 -0.55 8.37 8.38 3h78A1 LEU 246 HA 0.02 0.15 0.90 -0.75 4.35 4.67 3h78A1 LEU 246 HB2 0.05 -0.06 -0.04 -0.04 1.64 1.55 3h78A1 LEU 246 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 3h78A1 LEU 246 HG 0.09 0.15 -0.25 -0.04 1.64 1.59 3h78A1 LEU 246 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3h78A1 LEU 246 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 3h78A1 THR 247 H 0.01 0.14 0.15 -0.55 8.28 8.03 3h78A1 THR 247 HA 0.00 0.25 0.65 -0.75 4.39 4.54 3h78A1 THR 247 HB -0.01 -0.02 0.19 -0.04 4.32 4.45 3h78A1 THR 247 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 3h78A1 LEU 248 H -0.01 0.24 0.12 -0.55 8.37 8.16 3h78A1 LEU 248 HA -0.01 0.08 0.46 -0.75 4.35 4.13 3h78A1 LEU 248 HB2 -0.03 0.05 0.11 -0.04 1.64 1.73 3h78A1 LEU 248 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 3h78A1 LEU 248 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 3h78A1 LEU 248 HD13 -0.06 0.04 -0.18 -0.04 0.93 0.69 3h78A1 LEU 248 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 3h78A1 ASP 249 H -0.01 0.01 -0.29 -0.55 8.40 7.56 3h78A1 ASP 249 HA -0.01 0.11 0.40 -0.75 4.63 4.38 3h78A1 ASP 249 HB2 -0.00 -0.03 0.08 -0.04 2.71 2.72 3h78A1 ASP 249 HB3 -0.00 -0.02 -0.02 -0.04 2.70 2.62 3h78A1 ASP 250 H -0.00 0.31 -0.43 -0.55 8.40 7.73 3h78A1 ASP 250 HA -0.00 0.10 0.53 -0.75 4.63 4.51 3h78A1 ASP 250 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 3h78A1 ASP 250 HB3 0.00 0.01 0.11 -0.04 2.70 2.79 3h78A1 ILE 251 H -0.01 0.39 -0.33 -0.55 8.25 7.75 3h78A1 ILE 251 HA 0.01 0.07 0.63 -0.75 4.18 4.13 3h78A1 ILE 251 HB -0.01 0.06 0.07 -0.04 1.89 1.97 3h78A1 ILE 251 HG12 0.00 0.05 -0.14 -0.04 1.49 1.36 3h78A1 ILE 251 HG13 0.01 -0.06 -0.14 -0.04 1.21 0.98 3h78A1 ILE 251 HG23 0.02 -0.05 -0.22 -0.04 0.93 0.65 3h78A1 ILE 251 HD13 0.01 0.01 -0.26 -0.04 0.88 0.61 3h78A1 ASP 252 H 0.02 0.52 0.37 -0.55 8.40 8.76 3h78A1 ASP 252 HA -0.12 0.16 0.83 -0.75 4.63 4.74 3h78A1 ASP 252 HB2 0.09 0.03 0.16 -0.04 2.71 2.95 3h78A1 ASP 252 HB3 -0.15 -0.01 0.12 -0.04 2.70 2.62 3h78A1 HIS 253 H 0.07 0.29 0.26 -0.55 8.41 8.49 3h78A1 HIS 253 HA -0.01 0.30 0.92 -0.75 4.63 5.09 3h78A1 HIS 253 HB2 0.02 -0.10 0.05 -0.04 3.26 3.19 3h78A1 HIS 253 HB3 0.00 -0.02 -0.05 -0.04 3.20 3.08 3h78A1 HIS 253 HD2 -0.01 -0.07 -0.16 -0.04 6.97 6.69 3h78A1 HIS 253 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 3h78A1 VAL 254 H 0.05 0.82 0.28 -0.55 8.24 8.84 3h78A1 VAL 254 HA 0.06 0.24 1.02 -0.75 4.13 4.70 3h78A1 VAL 254 HB 0.26 -0.02 0.07 -0.04 2.12 2.39 3h78A1 VAL 254 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.90 3h78A1 VAL 254 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 3h78A1 ILE 255 H 0.02 0.72 0.28 -0.55 8.25 8.72 3h78A1 ILE 255 HA -0.20 0.15 0.92 -0.75 4.18 4.29 3h78A1 ILE 255 HB 0.00 -0.05 0.09 -0.04 1.89 1.89 3h78A1 ILE 255 HG12 0.02 0.00 -0.35 -0.04 1.49 1.13 3h78A1 ILE 255 HG13 0.04 0.02 -0.16 -0.04 1.21 1.07 3h78A1 ILE 255 HG23 -0.08 -0.03 -0.19 -0.04 0.93 0.59 3h78A1 ILE 255 HD13 -0.18 0.04 -0.19 -0.04 0.88 0.51 3h78A1 CYS 256 H -0.21 0.27 0.18 -0.55 8.50 8.18 3h78A1 CYS 256 HA 0.01 0.00 1.01 -0.75 4.58 4.85 3h78A1 CYS 256 HB2 -0.03 0.00 -0.07 -0.04 2.97 2.83 3h78A1 CYS 256 HB3 -0.15 0.00 0.04 -0.04 2.97 2.83 3h78A1 HIS 257 H 0.12 0.48 0.37 -0.55 8.41 8.84 3h78A1 HIS 257 HA -0.03 -0.02 0.55 -0.75 4.63 4.38 3h78A1 HIS 257 HB2 0.02 0.01 0.22 -0.04 3.26 3.47 3h78A1 HIS 257 HB3 0.04 -0.01 0.18 -0.04 3.20 3.36 3h78A1 HIS 257 HD2 0.08 0.05 -0.00 -0.04 6.97 7.06 3h78A1 HIS 257 HE1 -0.03 -0.09 0.02 -0.04 7.75 7.61 3h78A1 GLN 258 H -0.75 0.05 0.02 -0.55 8.47 7.24 3h78A1 GLN 258 HA -0.27 0.23 0.71 -0.75 4.36 4.27 3h78A1 GLN 258 HB2 -0.17 -0.02 0.19 -0.04 2.15 2.11 3h78A1 GLN 258 HB3 -0.16 -0.08 0.09 -0.04 2.02 1.83 3h78A1 GLN 258 HG2 -0.14 0.14 -0.21 -0.04 2.40 2.15 3h78A1 GLN 258 HG3 -0.11 0.00 -0.03 -0.04 2.39 2.22 3h78A1 GLN 258 HE21 -0.37 0.34 0.15 -0.04 6.97 7.06 3h78A1 GLN 258 HE22 -0.24 0.37 0.01 -0.04 7.69 7.80 3h78A1 PRO 259 HA -0.19 0.06 0.50 -0.51 4.44 4.30 3h78A1 PRO 259 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.18 3h78A1 PRO 259 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 3h78A1 PRO 259 HG2 -0.18 -0.00 0.07 -0.04 2.03 1.87 3h78A1 PRO 259 HG3 -0.08 0.04 -0.04 -0.04 2.03 1.91 3h78A1 PRO 259 HD2 -0.22 0.21 0.12 -0.04 3.68 3.76 3h78A1 PRO 259 HD3 -0.38 0.05 -0.38 -0.04 3.65 2.90 3h78A1 ASN 260 H -0.15 0.46 -0.01 -0.55 8.53 8.30 3h78A1 ASN 260 HA -0.04 0.22 0.60 -0.75 4.76 4.78 3h78A1 ASN 260 HB2 -0.05 0.21 -0.25 -0.04 2.88 2.75 3h78A1 ASN 260 HB3 -0.17 -0.19 -0.01 -0.04 2.79 2.38 3h78A1 ASN 260 HD21 0.11 0.38 0.24 -0.04 7.03 7.72 3h78A1 ASN 260 HD22 0.07 0.00 0.09 -0.04 7.74 7.87 3h78A1 LEU 261 H -0.03 0.97 0.25 -0.55 8.37 9.02 3h78A1 LEU 261 HA -0.04 0.06 0.81 -0.75 4.35 4.43 3h78A1 LEU 261 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 3h78A1 LEU 261 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.53 3h78A1 LEU 261 HG 0.02 -0.01 -0.12 -0.04 1.64 1.49 3h78A1 LEU 261 HD13 0.02 -0.03 0.06 -0.04 0.93 0.94 3h78A1 LEU 261 HD23 0.01 0.03 0.02 -0.04 0.89 0.90 3h78A1 ARG 262 H 0.01 0.17 -0.11 -0.55 8.46 7.97 3h78A1 ARG 262 HA 0.06 0.13 0.37 -0.75 4.34 4.14 3h78A1 ARG 262 HB2 0.30 0.02 0.03 -0.04 1.90 2.22 3h78A1 ARG 262 HB3 0.24 0.03 0.04 -0.04 1.80 2.07 3h78A1 ARG 262 HG2 0.04 -0.06 -0.27 -0.04 1.67 1.34 3h78A1 ARG 262 HG3 0.04 0.14 -0.01 -0.04 1.67 1.80 3h78A1 ARG 262 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 3h78A1 ARG 262 HD3 0.03 -0.15 -0.31 -0.04 3.22 2.75 3h78A1 ILE 263 H -0.24 0.04 -0.27 -0.55 8.25 7.24 3h78A1 ILE 263 HA -0.63 0.12 0.58 -0.75 4.18 3.50 3h78A1 ILE 263 HB -0.30 0.02 0.05 -0.04 1.89 1.62 3h78A1 ILE 263 HG12 -1.54 0.07 0.06 -0.04 1.49 0.04 3h78A1 ILE 263 HG13 -0.92 -0.05 0.01 -0.04 1.21 0.20 3h78A1 ILE 263 HG23 -0.31 0.01 -0.15 -0.04 0.93 0.44 3h78A1 ILE 263 HD13 -0.28 0.00 -0.06 -0.04 0.88 0.50 3h78A1 LEU 264 H -0.09 0.24 -0.27 -0.55 8.37 7.71 3h78A1 LEU 264 HA 0.10 0.03 0.39 -0.75 4.35 4.12 3h78A1 LEU 264 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 3h78A1 LEU 264 HB3 0.29 0.04 0.03 -0.04 1.64 1.96 3h78A1 LEU 264 HG -0.09 0.05 0.18 -0.04 1.64 1.74 3h78A1 LEU 264 HD13 -0.17 -0.02 0.09 -0.04 0.93 0.79 3h78A1 LEU 264 HD23 -0.05 0.07 0.05 -0.04 0.89 0.92 3h78A1 ASP 265 H 0.02 0.62 -0.16 -0.55 8.40 8.33 3h78A1 ASP 265 HA 0.01 0.03 0.38 -0.75 4.63 4.30 3h78A1 ASP 265 HB2 0.04 0.09 0.15 -0.04 2.71 2.94 3h78A1 ASP 265 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 3h78A1 ALA 266 H -0.01 0.41 -0.26 -0.55 8.40 7.99 3h78A1 ALA 266 HA -0.01 0.02 0.40 -0.75 4.34 3.99 3h78A1 ALA 266 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 3h78A1 VAL 267 H -0.07 0.51 -0.07 -0.55 8.24 8.06 3h78A1 VAL 267 HA -0.09 0.03 0.48 -0.75 4.13 3.79 3h78A1 VAL 267 HB 0.00 0.08 0.12 -0.04 2.12 2.28 3h78A1 VAL 267 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3h78A1 VAL 267 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 3h78A1 GLN 268 H -0.23 0.67 -0.11 -0.55 8.47 8.26 3h78A1 GLN 268 HA -0.53 -0.02 0.39 -0.75 4.36 3.45 3h78A1 GLN 268 HB2 -1.19 -0.01 0.07 -0.04 2.15 0.97 3h78A1 GLN 268 HB3 -0.29 0.10 0.16 -0.04 2.02 1.94 3h78A1 GLN 268 HG2 -0.24 -0.03 -0.22 -0.04 2.40 1.86 3h78A1 GLN 268 HG3 -0.51 0.07 0.06 -0.04 2.39 1.97 3h78A1 GLN 268 HE21 0.01 -0.11 -0.02 -0.04 6.97 6.81 3h78A1 GLN 268 HE22 -0.13 0.40 -0.06 -0.04 7.69 7.85 3h78A1 GLU 269 H -0.13 0.59 -0.11 -0.55 8.60 8.41 3h78A1 GLU 269 HA -0.09 0.04 0.39 -0.75 4.29 3.87 3h78A1 GLU 269 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.01 3h78A1 GLU 269 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 3h78A1 GLU 269 HG2 -0.05 0.09 0.21 -0.04 2.34 2.55 3h78A1 GLU 269 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.18 3h78A1 GLN 270 H -0.09 0.51 -0.12 -0.55 8.47 8.22 3h78A1 GLN 270 HA -0.05 0.03 0.45 -0.75 4.36 4.03 3h78A1 GLN 270 HB2 -0.07 0.07 0.17 -0.04 2.15 2.28 3h78A1 GLN 270 HB3 -0.06 -0.05 -0.01 -0.04 2.02 1.87 3h78A1 GLN 270 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.30 3h78A1 GLN 270 HG3 -0.04 0.04 0.07 -0.04 2.39 2.41 3h78A1 GLN 270 HE21 -0.03 -0.08 -0.10 -0.04 6.97 6.73 3h78A1 GLN 270 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.59 3h78A1 LEU 271 H -0.11 0.51 -0.11 -0.55 8.37 8.11 3h78A1 LEU 271 HA -0.06 0.07 0.51 -0.75 4.35 4.12 3h78A1 LEU 271 HB2 -0.13 0.07 0.03 -0.04 1.64 1.57 3h78A1 LEU 271 HB3 -0.08 -0.05 -0.04 -0.04 1.64 1.43 3h78A1 LEU 271 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 3h78A1 LEU 271 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 3h78A1 LEU 271 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 3h78A1 GLY 272 H -0.11 0.32 -0.35 -0.55 8.43 7.73 3h78A1 GLY 272 HA2 -0.09 0.02 0.27 -0.51 4.01 3.70 3h78A1 GLY 272 HA3 -0.07 0.02 0.50 -0.51 4.01 3.95 3h78A1 ILE 273 H -0.21 0.34 0.10 -0.55 8.25 7.93 3h78A1 ILE 273 HA -0.12 0.21 0.71 -0.75 4.18 4.22 3h78A1 ILE 273 HB -0.51 -0.09 0.06 -0.04 1.89 1.30 3h78A1 ILE 273 HG12 -0.12 0.06 -0.18 -0.04 1.49 1.21 3h78A1 ILE 273 HG13 -0.22 -0.03 -0.15 -0.04 1.21 0.77 3h78A1 ILE 273 HG23 -0.06 0.05 -0.20 -0.04 0.93 0.67 3h78A1 ILE 273 HD13 -0.24 -0.02 -0.14 -0.04 0.88 0.44 3h78A1 PRO 274 HA -0.04 0.04 0.41 -0.51 4.44 4.34 3h78A1 PRO 274 HB2 -0.31 -0.08 -0.01 -0.04 2.28 1.83 3h78A1 PRO 274 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 3h78A1 PRO 274 HG2 -0.10 0.11 0.06 -0.04 2.03 2.05 3h78A1 PRO 274 HG3 -0.02 0.06 0.05 -0.04 2.03 2.09 3h78A1 PRO 274 HD2 -0.14 0.10 0.15 -0.04 3.68 3.75 3h78A1 PRO 274 HD3 -0.08 0.36 0.26 -0.04 3.65 4.15 3h78A1 GLN 275 H 0.03 0.13 0.18 -0.55 8.47 8.26 3h78A1 GLN 275 HA 0.08 0.11 0.37 -0.75 4.36 4.16 3h78A1 GLN 275 HB2 0.05 0.01 0.16 -0.04 2.15 2.33 3h78A1 GLN 275 HB3 0.09 -0.03 0.13 -0.04 2.02 2.17 3h78A1 GLN 275 HG2 0.10 0.04 -0.12 -0.04 2.40 2.38 3h78A1 GLN 275 HG3 0.10 0.01 0.08 -0.04 2.39 2.54 3h78A1 GLN 275 HE21 0.05 -0.02 -0.00 -0.04 6.97 6.96 3h78A1 GLN 275 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 3h78A1 HIS 276 H 0.17 0.04 -0.25 -0.55 8.41 7.82 3h78A1 HIS 276 HA 0.07 0.08 0.26 -0.75 4.63 4.28 3h78A1 HIS 276 HB2 0.02 0.05 0.10 -0.04 3.26 3.40 3h78A1 HIS 276 HB3 0.02 -0.07 0.07 -0.04 3.20 3.17 3h78A1 HIS 276 HD2 -0.05 0.07 -0.11 -0.04 6.97 6.83 3h78A1 HIS 276 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 3h78A1 LYS 277 H -0.29 0.34 -0.45 -0.55 8.42 7.46 3h78A1 LYS 277 HA -0.19 0.29 0.86 -0.75 4.32 4.53 3h78A1 LYS 277 HB2 -0.19 0.04 -0.04 -0.04 1.87 1.65 3h78A1 LYS 277 HB3 -0.14 -0.14 -0.11 -0.04 1.79 1.36 3h78A1 LYS 277 HG2 -0.37 0.27 0.02 -0.04 1.46 1.33 3h78A1 LYS 277 HG3 -0.96 -0.20 -0.07 -0.04 1.46 0.19 3h78A1 LYS 277 HD2 -0.18 -0.12 -0.01 -0.04 1.69 1.34 3h78A1 LYS 277 HD3 -0.14 0.11 -0.11 -0.04 1.68 1.50 3h78A1 LYS 277 HE2 -0.06 -0.01 0.08 -0.04 2.99 2.97 3h78A1 LYS 277 HE3 -0.07 -0.17 0.02 -0.04 2.99 2.72 3h78A1 PHE 278 H 0.10 0.40 -0.18 -0.55 8.34 8.11 3h78A1 PHE 278 HA -0.10 0.12 0.66 -0.75 4.62 4.55 3h78A1 PHE 278 HB2 -0.08 0.05 -0.11 -0.04 3.15 2.97 3h78A1 PHE 278 HB3 -0.05 -0.00 0.13 -0.04 3.06 3.09 3h78A1 PHE 278 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.11 3h78A1 PHE 278 HE2 -0.06 -0.08 -0.13 -0.04 7.38 7.07 3h78A1 PHE 278 HZ -0.08 -0.09 0.01 -0.04 7.32 7.11 3h78A1 ALA 279 H -0.37 0.49 0.32 -0.55 8.40 8.30 3h78A1 ALA 279 HA -0.46 0.09 0.39 -0.75 4.34 3.60 3h78A1 ALA 279 HB3 -1.21 -0.01 0.06 -0.04 1.41 0.21 3h78A1 VAL 280 H -0.07 0.28 0.22 -0.55 8.24 8.12 3h78A1 VAL 280 HA -0.26 0.08 0.92 -0.75 4.13 4.12 3h78A1 VAL 280 HB -0.01 0.07 0.14 -0.04 2.12 2.27 3h78A1 VAL 280 HG13 -0.04 -0.05 -0.06 -0.04 0.97 0.78 3h78A1 VAL 280 HG23 -0.15 0.07 -0.14 -0.04 0.95 0.69 3h78A1 THR 281 H -0.11 0.09 0.16 -0.55 8.28 7.87 3h78A1 THR 281 HA 0.03 0.28 0.81 -0.75 4.39 4.76 3h78A1 THR 281 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 3h78A1 THR 281 HG23 0.09 0.02 -0.18 -0.04 1.22 1.11 3h78A1 VAL 282 H -0.07 0.07 0.13 -0.55 8.24 7.82 3h78A1 VAL 282 HA -0.03 0.31 0.26 -0.75 4.13 3.91 3h78A1 VAL 282 HB -0.10 -0.04 -0.02 -0.04 2.12 1.92 3h78A1 VAL 282 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.66 3h78A1 VAL 282 HG23 -0.05 0.02 -0.39 -0.04 0.95 0.48 3h78A1 ASP 283 H -0.01 0.05 -0.33 -0.55 8.40 7.57 3h78A1 ASP 283 HA -0.00 0.18 0.50 -0.75 4.63 4.55 3h78A1 ASP 283 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 3h78A1 ASP 283 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 3h78A1 ARG 284 H 0.03 0.31 -0.30 -0.55 8.46 7.95 3h78A1 ARG 284 HA 0.04 0.06 0.68 -0.75 4.34 4.36 3h78A1 ARG 284 HB2 0.05 -0.06 -0.03 -0.04 1.90 1.82 3h78A1 ARG 284 HB3 0.07 0.07 0.04 -0.04 1.80 1.94 3h78A1 ARG 284 HG2 0.22 0.01 -0.10 -0.04 1.67 1.76 3h78A1 ARG 284 HG3 0.10 -0.03 0.01 -0.04 1.67 1.71 3h78A1 ARG 284 HD2 0.08 0.00 -0.03 -0.04 3.22 3.23 3h78A1 ARG 284 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 3h78A1 LEU 285 H 0.05 0.32 0.15 -0.55 8.37 8.34 3h78A1 LEU 285 HA 0.23 0.09 0.80 -0.75 4.35 4.71 3h78A1 LEU 285 HB2 0.04 0.05 -0.09 -0.04 1.64 1.60 3h78A1 LEU 285 HB3 0.07 -0.08 0.02 -0.04 1.64 1.62 3h78A1 LEU 285 HG 0.05 0.01 -0.06 -0.04 1.64 1.59 3h78A1 LEU 285 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3h78A1 LEU 285 HD23 0.08 0.04 -0.19 -0.04 0.89 0.78 3h78A1 GLY 286 H 0.03 0.22 0.04 -0.55 8.43 8.17 3h78A1 GLY 286 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 3h78A1 GLY 286 HA3 0.04 0.18 0.47 -0.51 4.01 4.19 3h78A1 ASN 287 H 0.02 0.74 0.24 -0.55 8.53 8.98 3h78A1 ASN 287 HA -0.03 0.14 0.79 -0.75 4.76 4.91 3h78A1 ASN 287 HB2 -0.03 0.18 0.13 -0.04 2.88 3.12 3h78A1 ASN 287 HB3 0.00 -0.00 0.11 -0.04 2.79 2.86 3h78A1 ASN 287 HD21 0.07 -0.14 0.06 -0.04 7.03 6.99 3h78A1 ASN 287 HD22 -0.01 0.28 0.17 -0.04 7.74 8.15 3h78A1 MET 288 H 0.05 0.19 0.04 -0.55 8.47 8.20 3h78A1 MET 288 HA 0.05 0.36 0.81 -0.75 4.52 4.98 3h78A1 MET 288 HB2 0.05 -0.10 -0.16 -0.04 2.15 1.90 3h78A1 MET 288 HB3 0.05 -0.07 -0.04 -0.04 2.03 1.92 3h78A1 MET 288 HG2 0.08 -0.03 -0.54 -0.04 2.63 2.10 3h78A1 MET 288 HG3 0.05 0.16 -0.40 -0.04 2.56 2.34 3h78A1 MET 288 HE3 0.01 -0.02 -0.27 -0.04 2.10 1.79 3h78A1 ALA 289 H 0.08 0.19 -0.37 -0.55 8.40 7.76 3h78A1 ALA 289 HA 0.04 0.06 0.29 -0.75 4.34 3.98 3h78A1 ALA 289 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 3h78A1 SER 290 H -0.04 0.14 0.11 -0.55 8.46 8.12 3h78A1 SER 290 HA -0.10 0.08 0.22 -0.75 4.49 3.93 3h78A1 SER 290 HB2 -0.06 -0.10 0.08 -0.04 3.95 3.82 3h78A1 SER 290 HB3 -0.08 0.11 -0.00 -0.04 3.93 3.92 3h78A1 ALA 291 H 0.02 0.45 -0.36 -0.55 8.40 7.95 3h78A1 ALA 291 HA 0.01 0.09 0.46 -0.75 4.34 4.15 3h78A1 ALA 291 HB3 0.03 0.00 -0.14 -0.04 1.41 1.25 3h78A1 SER 292 H 0.07 0.45 -0.44 -0.55 8.46 8.00 3h78A1 SER 292 HA 0.02 0.08 0.20 -0.75 4.49 4.04 3h78A1 SER 292 HB2 0.27 0.14 0.12 -0.04 3.95 4.44 3h78A1 SER 292 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 3h78A1 THR 293 H 0.07 0.16 -0.22 -0.55 8.28 7.75 3h78A1 THR 293 HA -0.00 0.15 0.26 -0.75 4.39 4.05 3h78A1 THR 293 HB 0.01 0.01 0.00 -0.04 4.32 4.30 3h78A1 THR 293 HG23 0.01 0.01 -0.29 -0.04 1.22 0.91 3h78A1 PRO 294 HA -0.05 0.11 0.47 -0.51 4.44 4.46 3h78A1 PRO 294 HB2 -0.03 -0.01 -0.18 -0.04 2.28 2.02 3h78A1 PRO 294 HB3 -0.05 0.02 -0.06 -0.04 2.02 1.89 3h78A1 PRO 294 HG2 -0.00 0.08 0.13 -0.04 2.03 2.19 3h78A1 PRO 294 HG3 -0.02 -0.00 0.06 -0.04 2.03 2.03 3h78A1 PRO 294 HD2 0.00 0.04 -0.20 -0.04 3.68 3.48 3h78A1 PRO 294 HD3 -0.01 -0.01 0.04 -0.04 3.65 3.63 3h78A1 VAL 295 H -0.01 0.63 -0.21 -0.55 8.24 8.11 3h78A1 VAL 295 HA -0.02 0.08 0.48 -0.75 4.13 3.92 3h78A1 VAL 295 HB -0.03 0.06 -0.00 -0.04 2.12 2.11 3h78A1 VAL 295 HG13 -0.15 -0.00 -0.17 -0.04 0.97 0.60 3h78A1 VAL 295 HG23 0.06 0.03 -0.19 -0.04 0.95 0.81 3h78A1 THR 296 H -0.05 0.53 -0.17 -0.55 8.28 8.04 3h78A1 THR 296 HA 0.00 0.00 0.34 -0.75 4.39 3.98 3h78A1 THR 296 HB -0.08 0.00 0.07 -0.04 4.32 4.27 3h78A1 THR 296 HG23 -0.09 0.05 0.04 -0.04 1.22 1.18 3h78A1 LEU 297 H -0.03 0.55 -0.20 -0.55 8.37 8.15 3h78A1 LEU 297 HA 0.09 0.05 0.29 -0.75 4.35 4.03 3h78A1 LEU 297 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 3h78A1 LEU 297 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 3h78A1 LEU 297 HG -0.08 0.05 -0.21 -0.04 1.64 1.36 3h78A1 LEU 297 HD13 0.25 0.00 -0.09 -0.04 0.93 1.06 3h78A1 LEU 297 HD23 -0.15 -0.02 -0.14 -0.04 0.89 0.54 3h78A1 ALA 298 H -0.03 0.54 -0.25 -0.55 8.40 8.11 3h78A1 ALA 298 HA 0.02 0.04 0.34 -0.75 4.34 3.99 3h78A1 ALA 298 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 3h78A1 MET 299 H -0.16 0.55 -0.15 -0.55 8.47 8.16 3h78A1 MET 299 HA -0.21 0.04 0.44 -0.75 4.52 4.03 3h78A1 MET 299 HB2 -0.05 0.01 0.11 -0.04 2.15 2.17 3h78A1 MET 299 HB3 -0.24 -0.02 -0.04 -0.04 2.03 1.68 3h78A1 MET 299 HG2 -0.96 -0.01 -0.01 -0.04 2.63 1.61 3h78A1 MET 299 HG3 -1.22 0.07 0.00 -0.04 2.56 1.37 3h78A1 MET 299 HE3 -0.26 -0.01 -0.08 -0.04 2.10 1.71 3h78A1 PHE 300 H 0.32 0.49 -0.24 -0.55 8.34 8.36 3h78A1 PHE 300 HA -0.01 0.09 0.58 -0.75 4.62 4.53 3h78A1 PHE 300 HB2 -0.00 0.07 0.03 -0.04 3.15 3.20 3h78A1 PHE 300 HB3 -0.06 -0.01 0.00 -0.04 3.06 2.96 3h78A1 PHE 300 HD2 -0.02 0.12 -0.03 -0.04 7.28 7.32 3h78A1 PHE 300 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.22 3h78A1 PHE 300 HZ -0.04 -0.01 0.01 -0.04 7.32 7.25 3h78A1 TRP 301 H 0.31 0.25 -0.50 -0.55 7.97 7.49 3h78A1 TRP 301 HA -0.03 -0.03 0.20 -0.75 4.62 4.00 3h78A1 TRP 301 HB2 0.00 0.05 0.15 -0.04 3.23 3.39 3h78A1 TRP 301 HB3 0.01 0.07 0.09 -0.04 3.23 3.35 3h78A1 TRP 301 HD1 0.01 0.01 -0.09 -0.04 7.22 7.12 3h78A1 TRP 301 HE1 0.02 0.07 -0.06 -0.04 10.20 10.18 3h78A1 TRP 301 HE3 -0.05 0.06 -0.08 -0.04 7.59 7.48 3h78A1 TRP 301 HZ2 0.05 0.09 -0.01 -0.04 7.44 7.53 3h78A1 TRP 301 HZ3 -0.13 -0.08 -0.11 -0.04 7.13 6.77 3h78A1 TRP 301 HH2 -0.28 -0.08 -0.08 -0.04 7.19 6.71 3h78A1 PRO 302 HA -0.04 0.09 0.42 -0.51 4.44 4.40 3h78A1 PRO 302 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 3h78A1 PRO 302 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 3h78A1 PRO 302 HG2 0.07 0.01 0.04 -0.04 2.03 2.10 3h78A1 PRO 302 HG3 0.13 0.00 0.05 -0.04 2.03 2.16 3h78A1 PRO 302 HD2 0.05 0.22 -0.27 -0.04 3.68 3.64 3h78A1 PRO 302 HD3 0.23 0.19 0.03 -0.04 3.65 4.07 3h78A1 ASP 303 H -0.06 0.38 -0.45 -0.55 8.40 7.73 3h78A1 ASP 303 HA -0.03 0.06 0.62 -0.75 4.63 4.52 3h78A1 ASP 303 HB2 -0.00 0.14 0.08 -0.04 2.71 2.88 3h78A1 ASP 303 HB3 0.08 -0.05 0.12 -0.04 2.70 2.81 3h78A1 ILE 304 H -0.29 0.52 -0.30 -0.55 8.25 7.63 3h78A1 ILE 304 HA -0.30 0.05 0.80 -0.75 4.18 3.98 3h78A1 ILE 304 HB -0.79 0.12 0.13 -0.04 1.89 1.31 3h78A1 ILE 304 HG12 -1.34 -0.01 -0.15 -0.04 1.49 -0.05 3h78A1 ILE 304 HG13 -0.44 0.16 -0.23 -0.04 1.21 0.66 3h78A1 ILE 304 HG23 -0.37 -0.03 -0.19 -0.04 0.93 0.30 3h78A1 ILE 304 HD13 -0.06 -0.04 -0.16 -0.04 0.88 0.57 3h78A1 GLN 305 H -0.03 0.08 0.11 -0.55 8.47 8.09 3h78A1 GLN 305 HA -0.12 0.21 0.44 -0.75 4.36 4.14 3h78A1 GLN 305 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.07 3h78A1 GLN 305 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 3h78A1 GLN 305 HG2 0.03 0.06 -0.02 -0.04 2.40 2.42 3h78A1 GLN 305 HG3 0.00 -0.06 -0.01 -0.04 2.39 2.29 3h78A1 GLN 305 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.86 3h78A1 GLN 305 HE22 -0.04 -0.01 0.01 -0.04 7.69 7.61 3h78A1 PRO 306 HA -0.06 0.08 0.36 -0.51 4.44 4.31 3h78A1 PRO 306 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.20 3h78A1 PRO 306 HB3 -0.02 0.25 0.04 -0.04 2.02 2.25 3h78A1 PRO 306 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 3h78A1 PRO 306 HG3 -0.04 0.09 0.08 -0.04 2.03 2.11 3h78A1 PRO 306 HD2 -0.04 0.03 0.19 -0.04 3.68 3.82 3h78A1 PRO 306 HD3 -0.08 0.20 0.22 -0.04 3.65 3.94 3h78A1 GLY 307 H -0.04 0.86 0.32 -0.55 8.43 9.03 3h78A1 GLY 307 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.82 3h78A1 GLY 307 HA3 -0.02 0.07 0.67 -0.51 4.01 4.22 3h78A1 GLN 308 H -0.03 0.56 -0.17 -0.55 8.47 8.29 3h78A1 GLN 308 HA 0.01 0.06 0.57 -0.75 4.36 4.25 3h78A1 GLN 308 HB2 0.01 0.13 0.13 -0.04 2.15 2.38 3h78A1 GLN 308 HB3 0.12 -0.04 0.06 -0.04 2.02 2.12 3h78A1 GLN 308 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 3h78A1 GLN 308 HG3 0.01 0.10 -0.06 -0.04 2.39 2.41 3h78A1 GLN 308 HE21 0.09 0.04 0.06 -0.04 6.97 7.11 3h78A1 GLN 308 HE22 0.03 -0.01 0.02 -0.04 7.69 7.70 3h78A1 ARG 309 H 0.03 0.16 0.31 -0.55 8.46 8.41 3h78A1 ARG 309 HA 0.03 0.27 1.09 -0.75 4.34 4.97 3h78A1 ARG 309 HB2 0.01 0.09 0.31 -0.04 1.90 2.27 3h78A1 ARG 309 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 3h78A1 ARG 309 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.59 3h78A1 ARG 309 HG3 -0.01 0.05 0.07 -0.04 1.67 1.75 3h78A1 ARG 309 HD2 -0.01 0.18 0.02 -0.04 3.22 3.37 3h78A1 ARG 309 HD3 -0.02 -0.08 -0.06 -0.04 3.22 3.02 3h78A1 VAL 310 H 0.12 0.80 0.45 -0.55 8.24 9.06 3h78A1 VAL 310 HA 0.14 0.22 1.04 -0.75 4.13 4.77 3h78A1 VAL 310 HB 0.25 -0.07 0.08 -0.04 2.12 2.33 3h78A1 VAL 310 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 3h78A1 VAL 310 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 3h78A1 LEU 311 H 0.08 0.71 0.39 -0.55 8.37 9.01 3h78A1 LEU 311 HA 0.07 0.31 1.09 -0.75 4.35 5.05 3h78A1 LEU 311 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 3h78A1 LEU 311 HB3 0.05 -0.03 0.22 -0.04 1.64 1.84 3h78A1 LEU 311 HG 0.05 -0.06 -0.25 -0.04 1.64 1.34 3h78A1 LEU 311 HD13 0.05 0.05 -0.03 -0.04 0.93 0.96 3h78A1 LEU 311 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 3h78A1 VAL 312 H 0.07 0.60 0.27 -0.55 8.24 8.64 3h78A1 VAL 312 HA 0.04 0.33 1.01 -0.75 4.13 4.75 3h78A1 VAL 312 HB 0.05 -0.10 0.06 -0.04 2.12 2.09 3h78A1 VAL 312 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3h78A1 VAL 312 HG23 0.06 0.02 -0.18 -0.04 0.95 0.82 3h78A1 LEU 313 H 0.05 0.63 0.37 -0.55 8.37 8.87 3h78A1 LEU 313 HA 0.09 0.30 1.11 -0.75 4.35 5.10 3h78A1 LEU 313 HB2 0.07 -0.11 0.09 -0.04 1.64 1.64 3h78A1 LEU 313 HB3 0.08 0.02 0.02 -0.04 1.64 1.71 3h78A1 LEU 313 HG 0.06 0.00 -0.43 -0.04 1.64 1.24 3h78A1 LEU 313 HD13 0.06 0.01 -0.10 -0.04 0.93 0.85 3h78A1 LEU 313 HD23 0.06 0.04 -0.06 -0.04 0.89 0.89 3h78A1 THR 314 H 0.14 0.76 0.36 -0.55 8.28 9.00 3h78A1 THR 314 HA 0.15 0.06 1.03 -0.75 4.39 4.88 3h78A1 THR 314 HB 0.03 0.03 -0.08 -0.04 4.32 4.26 3h78A1 THR 314 HG23 0.06 -0.02 -0.22 -0.04 1.22 1.00 3h78A1 TYR 315 H 0.17 0.26 0.14 -0.55 8.29 8.31 3h78A1 TYR 315 HA 0.18 0.30 0.80 -0.75 4.56 5.08 3h78A1 TYR 315 HB2 0.07 0.09 -0.05 -0.04 3.06 3.13 3h78A1 TYR 315 HB3 0.09 -0.06 0.02 -0.04 2.98 2.99 3h78A1 TYR 315 HD2 0.06 -0.04 -0.14 -0.04 7.15 6.99 3h78A1 TYR 315 HE2 0.00 -0.03 -0.15 -0.04 6.85 6.64 3h78A1 GLY 316 H -0.52 0.81 0.34 -0.55 8.43 8.51 3h78A1 GLY 316 HA2 -0.22 0.14 0.82 -0.51 4.01 4.24 3h78A1 GLY 316 HA3 -0.27 -0.22 0.43 -0.51 4.01 3.44 3h78A1 SER 317 H -0.15 0.03 0.19 -0.55 8.46 7.98 3h78A1 SER 317 HA -0.09 0.10 0.58 -0.75 4.49 4.33 3h78A1 SER 317 HB2 -0.13 0.30 0.23 -0.04 3.95 4.32 3h78A1 SER 317 HB3 -0.10 -0.03 0.17 -0.04 3.93 3.93 3h78A1 GLY 318 H -0.10 0.23 0.04 -0.55 8.43 8.06 3h78A1 GLY 318 HA2 -0.09 0.04 0.28 -0.51 4.01 3.72 3h78A1 GLY 318 HA3 -0.09 0.14 0.49 -0.51 4.01 4.04 3h78A1 ALA 319 H 0.23 0.28 0.02 -0.55 8.40 8.39 3h78A1 ALA 319 HA -0.07 0.09 -0.13 -0.75 4.34 3.47 3h78A1 ALA 319 HB3 0.27 0.03 0.04 -0.04 1.41 1.71 3h78A1 THR 320 H -0.25 0.45 0.05 -0.55 8.28 7.97 3h78A1 THR 320 HA -0.36 0.22 0.84 -0.75 4.39 4.33 3h78A1 THR 320 HB -0.37 0.07 0.12 -0.04 4.32 4.10 3h78A1 THR 320 HG23 -0.33 -0.00 -0.10 -0.04 1.22 0.74 3h78A1 TRP 321 H -0.46 0.74 0.32 -0.55 7.97 8.02 3h78A1 TRP 321 HA 0.03 0.05 0.41 -0.75 4.62 4.36 3h78A1 TRP 321 HB2 0.11 0.14 0.20 -0.04 3.23 3.64 3h78A1 TRP 321 HB3 0.14 -0.00 -0.03 -0.04 3.23 3.29 3h78A1 TRP 321 HD1 0.06 0.07 -0.34 -0.04 7.22 6.97 3h78A1 TRP 321 HE1 0.05 0.09 -0.21 -0.04 10.20 10.08 3h78A1 TRP 321 HE3 0.06 -0.00 -0.49 -0.04 7.59 7.11 3h78A1 TRP 321 HZ2 0.07 0.08 -0.10 -0.04 7.44 7.45 3h78A1 TRP 321 HZ3 0.21 -0.05 -0.23 -0.04 7.13 7.02 3h78A1 TRP 321 HH2 0.14 0.06 -0.28 -0.04 7.19 7.07 3h78A1 GLY 322 H 0.33 0.59 0.36 -0.55 8.43 9.16 3h78A1 GLY 322 HA2 0.17 0.31 0.75 -0.51 4.01 4.73 3h78A1 GLY 322 HA3 0.12 -0.07 0.32 -0.51 4.01 3.88 3h78A1 ALA 323 H 0.11 0.63 0.37 -0.55 8.40 8.97 3h78A1 ALA 323 HA 0.09 0.36 0.90 -0.75 4.34 4.94 3h78A1 ALA 323 HB3 0.10 -0.00 0.01 -0.04 1.41 1.47 3h78A1 ALA 324 H 0.07 0.63 0.36 -0.55 8.40 8.91 3h78A1 ALA 324 HA 0.06 0.19 0.93 -0.75 4.34 4.77 3h78A1 ALA 324 HB3 0.07 -0.01 -0.02 -0.04 1.41 1.41 3h78A1 LEU 325 H 0.04 0.57 0.26 -0.55 8.37 8.69 3h78A1 LEU 325 HA 0.04 0.28 0.99 -0.75 4.35 4.91 3h78A1 LEU 325 HB2 -0.08 -0.02 -0.04 -0.04 1.64 1.46 3h78A1 LEU 325 HB3 -0.14 -0.08 0.15 -0.04 1.64 1.52 3h78A1 LEU 325 HG -0.11 0.01 -0.18 -0.04 1.64 1.32 3h78A1 LEU 325 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 3h78A1 LEU 325 HD23 -0.45 0.02 -0.10 -0.04 0.89 0.32 3h78A1 TYR 326 H 0.15 0.71 0.33 -0.55 8.29 8.93 3h78A1 TYR 326 HA 0.03 0.22 1.05 -0.75 4.56 5.11 3h78A1 TYR 326 HB2 0.08 -0.09 -0.20 -0.04 3.06 2.81 3h78A1 TYR 326 HB3 0.12 -0.03 0.02 -0.04 2.98 3.05 3h78A1 TYR 326 HD2 0.13 -0.02 -0.29 -0.04 7.15 6.93 3h78A1 TYR 326 HE2 0.22 0.04 -0.09 -0.04 6.85 6.98 3h78A1 ARG 327 H -0.47 0.68 0.22 -0.55 8.46 8.34 3h78A1 ARG 327 HA -0.07 0.33 1.10 -0.75 4.34 4.95 3h78A1 ARG 327 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.72 3h78A1 ARG 327 HB3 -0.16 -0.06 0.18 -0.04 1.80 1.72 3h78A1 ARG 327 HG2 -0.08 -0.06 -0.25 -0.04 1.67 1.24 3h78A1 ARG 327 HG3 -0.05 0.12 -0.33 -0.04 1.67 1.38 3h78A1 ARG 327 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.09 3h78A1 ARG 327 HD3 -0.05 0.14 0.06 -0.04 3.22 3.32 3h78A1 LYS 328 H -0.02 0.62 0.15 -0.55 8.42 8.62 3h78A1 LYS 328 HA 0.18 0.03 0.37 -0.75 4.32 4.15 3h78A1 LYS 328 HB2 -0.09 -0.00 0.00 -0.04 1.87 1.74 3h78A1 LYS 328 HB3 -0.09 -0.02 0.06 -0.04 1.79 1.70 3h78A1 LYS 328 HG2 -0.07 0.05 -0.17 -0.04 1.46 1.23 3h78A1 LYS 328 HG3 0.11 -0.03 -0.00 -0.04 1.46 1.49 3h78A1 LYS 328 HD2 -1.15 -0.11 -0.12 -0.04 1.69 0.28 3h78A1 LYS 328 HD3 -0.46 0.11 -0.42 -0.04 1.68 0.87 3h78A1 LYS 328 HE2 -0.24 -0.05 -0.04 -0.04 2.99 2.62 3h78A1 LYS 328 HE3 -0.31 -0.07 -0.04 -0.04 2.99 2.53 3h78A1 PRO 329 HA -0.03 0.10 0.16 -0.51 4.44 4.16 3h78A1 PRO 329 HB2 0.05 0.06 0.08 -0.04 2.28 2.43 3h78A1 PRO 329 HB3 0.02 0.00 0.06 -0.04 2.02 2.05 3h78A1 PRO 329 HG2 0.13 0.07 0.07 -0.04 2.03 2.25 3h78A1 PRO 329 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 3h78A1 PRO 329 HD2 0.21 0.15 0.15 -0.04 3.68 4.15 3h78A1 PRO 329 HD3 0.12 0.10 0.28 -0.04 3.65 4.11