============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 2 1.040 2.944 -12.308 17.976 -99.200 -91.000 TRP6 2 1.020 3.975 -11.444 16.028 -99.200 -91.000 TYR 5 0.840 9.653 -13.256 15.917 -99.200 -91.000 TRP 30 1.040 -0.639 -8.448 19.112 -99.200 -91.000 TRP6 30 1.020 -0.055 -8.557 16.823 -99.200 -91.000 PHE 36 1.000 9.183 -0.958 27.403 -99.200 -91.000 PHE 50 1.000 4.685 3.698 13.892 -99.200 -91.000 PHE 57 1.000 10.051 15.058 14.206 -99.200 -91.000 TYR 68 0.840 11.721 7.273 25.820 -99.200 -91.000 TYR 79 0.840 14.525 5.375 14.124 -99.200 -91.000 HIS 100 0.900 14.853 2.321 27.276 -99.200 -91.000 TYR 101 0.840 18.788 3.959 22.075 -99.200 -91.000 TYR 120 0.840 12.627 -13.185 10.214 -99.200 -91.000 TYR 126 0.840 2.989 -13.458 10.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3davA1 SER 1 HA -0.20 0.04 0.20 -0.75 4.49 3.78 3davA1 SER 1 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 3davA1 SER 1 HB3 -0.03 0.13 0.08 -0.04 3.93 4.07 3davA1 TRP 2 H 0.05 0.20 0.11 -0.55 7.97 7.78 3davA1 TRP 2 HA 0.21 0.14 0.59 -0.75 4.62 4.81 3davA1 TRP 2 HB2 0.13 0.11 0.02 -0.04 3.23 3.45 3davA1 TRP 2 HB3 0.20 -0.03 -0.06 -0.04 3.23 3.30 3davA1 TRP 2 HD1 -0.13 0.05 0.04 -0.04 7.22 7.14 3davA1 TRP 2 HE1 -0.47 0.04 -0.02 -0.04 10.20 9.71 3davA1 TRP 2 HE3 -0.04 -0.04 0.00 -0.04 7.59 7.47 3davA1 TRP 2 HZ2 -0.07 0.04 -0.06 -0.04 7.44 7.31 3davA1 TRP 2 HZ3 -0.27 0.01 -0.05 -0.04 7.13 6.79 3davA1 TRP 2 HH2 -0.09 -0.04 -0.05 -0.04 7.19 6.97 3davA1 GLN 3 H 0.22 0.15 -0.08 -0.55 8.47 8.22 3davA1 GLN 3 HA 0.19 0.04 0.46 -0.75 4.36 4.29 3davA1 GLN 3 HB2 0.13 0.06 0.13 -0.04 2.15 2.44 3davA1 GLN 3 HB3 0.09 0.04 0.04 -0.04 2.02 2.14 3davA1 GLN 3 HG2 0.07 0.07 0.00 -0.04 2.40 2.50 3davA1 GLN 3 HG3 0.07 -0.02 -0.11 -0.04 2.39 2.28 3davA1 GLN 3 HE21 0.09 0.10 -0.15 -0.04 6.97 6.97 3davA1 GLN 3 HE22 0.07 -0.04 -0.01 -0.04 7.69 7.67 3davA1 ALA 4 H 0.07 0.18 -0.36 -0.55 8.40 7.74 3davA1 ALA 4 HA -0.02 0.01 0.44 -0.75 4.34 4.02 3davA1 ALA 4 HB3 -0.11 0.11 0.05 -0.04 1.41 1.42 3davA1 TYR 5 H 0.27 0.31 -0.38 -0.55 8.29 7.93 3davA1 TYR 5 HA 0.02 0.05 0.53 -0.75 4.56 4.41 3davA1 TYR 5 HB2 0.24 0.14 0.13 -0.04 3.06 3.53 3davA1 TYR 5 HB3 0.16 -0.02 -0.05 -0.04 2.98 3.03 3davA1 TYR 5 HD2 -0.04 0.12 0.04 -0.04 7.15 7.23 3davA1 TYR 5 HE2 -0.16 0.03 -0.05 -0.04 6.85 6.62 3davA1 VAL 6 H 0.23 0.34 -0.22 -0.55 8.24 8.03 3davA1 VAL 6 HA 0.13 0.04 0.34 -0.75 4.13 3.89 3davA1 VAL 6 HB 0.13 0.10 0.08 -0.04 2.12 2.39 3davA1 VAL 6 HG13 0.09 -0.02 -0.24 -0.04 0.97 0.76 3davA1 VAL 6 HG23 0.18 0.02 -0.24 -0.04 0.95 0.87 3davA1 ASP 7 H 0.07 0.67 -0.04 -0.55 8.40 8.55 3davA1 ASP 7 HA 0.03 0.04 0.36 -0.75 4.63 4.30 3davA1 ASP 7 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 3davA1 ASP 7 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 3davA1 THR 8 H -0.02 0.45 0.02 -0.55 8.28 8.17 3davA1 THR 8 HA -0.03 0.09 0.41 -0.75 4.39 4.10 3davA1 THR 8 HB -0.12 0.11 0.12 -0.04 4.32 4.39 3davA1 THR 8 HG23 -0.08 -0.00 -0.08 -0.04 1.22 1.02 3davA1 SER 9 H -0.04 0.25 -0.06 -0.55 8.46 8.06 3davA1 SER 9 HA -0.06 0.11 0.30 -0.75 4.49 4.08 3davA1 SER 9 HB2 0.07 0.18 0.16 -0.04 3.95 4.32 3davA1 SER 9 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 3davA1 LEU 10 H 0.04 0.29 -0.17 -0.55 8.37 7.98 3davA1 LEU 10 HA 0.02 0.14 0.79 -0.75 4.35 4.55 3davA1 LEU 10 HB2 0.06 0.09 0.20 -0.04 1.64 1.95 3davA1 LEU 10 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 3davA1 LEU 10 HG 0.10 0.03 -0.17 -0.04 1.64 1.55 3davA1 LEU 10 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.85 3davA1 LEU 10 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 3davA1 LEU 11 H 0.02 0.62 0.17 -0.55 8.37 8.64 3davA1 LEU 11 HA 0.00 0.28 0.48 -0.75 4.35 4.35 3davA1 LEU 11 HB2 0.01 0.17 0.22 -0.04 1.64 2.00 3davA1 LEU 11 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3davA1 LEU 11 HG 0.02 0.08 -0.02 -0.04 1.64 1.68 3davA1 LEU 11 HD13 0.01 -0.04 0.00 -0.04 0.93 0.86 3davA1 LEU 11 HD23 -0.02 -0.03 -0.28 -0.04 0.89 0.52 3davA1 GLY 12 H -0.00 0.20 -0.46 -0.55 8.43 7.63 3davA1 GLY 12 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 3davA1 GLY 12 HA3 -0.02 0.22 0.33 -0.51 4.01 4.03 3davA1 THR 13 H -0.01 0.36 -0.66 -0.55 8.28 7.43 3davA1 THR 13 HA -0.02 0.10 0.55 -0.75 4.39 4.27 3davA1 THR 13 HB -0.02 -0.07 0.07 -0.04 4.32 4.27 3davA1 THR 13 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 3davA1 GLY 14 H -0.01 0.51 -0.15 -0.55 8.43 8.24 3davA1 GLY 14 HA2 -0.00 0.05 0.29 -0.51 4.01 3.84 3davA1 GLY 14 HA3 -0.01 0.10 0.56 -0.51 4.01 4.15 3davA1 LYS 15 H -0.01 0.05 -0.26 -0.55 8.42 7.65 3davA1 LYS 15 HA 0.00 0.19 0.78 -0.75 4.32 4.54 3davA1 LYS 15 HB2 -0.02 0.02 -0.11 -0.04 1.87 1.72 3davA1 LYS 15 HB3 -0.04 -0.07 -0.02 -0.04 1.79 1.62 3davA1 LYS 15 HG2 -0.02 0.16 -0.30 -0.04 1.46 1.27 3davA1 LYS 15 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 3davA1 LYS 15 HD2 -0.03 -0.11 -0.00 -0.04 1.69 1.50 3davA1 LYS 15 HD3 -0.01 0.14 -0.12 -0.04 1.68 1.65 3davA1 LYS 15 HE2 -0.01 0.07 -0.07 -0.04 2.99 2.94 3davA1 LYS 15 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 3davA1 ILE 16 H 0.01 0.14 0.01 -0.55 8.25 7.85 3davA1 ILE 16 HA 0.05 0.21 0.94 -0.75 4.18 4.62 3davA1 ILE 16 HB 0.01 0.10 -0.05 -0.04 1.89 1.91 3davA1 ILE 16 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 3davA1 ILE 16 HG13 0.00 -0.05 -0.53 -0.04 1.21 0.59 3davA1 ILE 16 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 3davA1 ILE 16 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.81 3davA1 ASP 17 H 0.04 0.35 0.22 -0.55 8.40 8.47 3davA1 ASP 17 HA -0.01 0.17 0.59 -0.75 4.63 4.63 3davA1 ASP 17 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 3davA1 ASP 17 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.65 3davA1 ARG 18 H -0.08 0.37 0.10 -0.55 8.46 8.30 3davA1 ARG 18 HA -0.21 0.12 0.68 -0.75 4.34 4.17 3davA1 ARG 18 HB2 -0.70 -0.07 -0.01 -0.04 1.90 1.08 3davA1 ARG 18 HB3 -1.28 -0.00 -0.04 -0.04 1.80 0.44 3davA1 ARG 18 HG2 -0.21 0.20 -0.05 -0.04 1.67 1.56 3davA1 ARG 18 HG3 -0.28 -0.08 -0.37 -0.04 1.67 0.90 3davA1 ARG 18 HD2 -0.37 -0.02 -0.11 -0.04 3.22 2.68 3davA1 ARG 18 HD3 -0.35 -0.04 -0.12 -0.04 3.22 2.68 3davA1 ALA 19 H -0.10 0.18 0.22 -0.55 8.40 8.15 3davA1 ALA 19 HA 0.03 0.24 0.82 -0.75 4.34 4.68 3davA1 ALA 19 HB3 0.05 0.02 0.03 -0.04 1.41 1.46 3davA1 ALA 20 H 0.21 0.70 0.44 -0.55 8.40 9.21 3davA1 ALA 20 HA 0.16 0.09 0.67 -0.75 4.34 4.50 3davA1 ALA 20 HB3 0.11 0.02 0.10 -0.04 1.41 1.61 3davA1 ILE 21 H 0.07 0.72 0.35 -0.55 8.25 8.84 3davA1 ILE 21 HA -0.08 0.33 0.96 -0.75 4.18 4.63 3davA1 ILE 21 HB 0.10 -0.10 0.12 -0.04 1.89 1.97 3davA1 ILE 21 HG12 0.07 0.06 0.02 -0.04 1.49 1.59 3davA1 ILE 21 HG13 0.13 -0.07 -0.37 -0.04 1.21 0.86 3davA1 ILE 21 HG23 -0.33 -0.01 -0.14 -0.04 0.93 0.41 3davA1 ILE 21 HD13 0.38 0.03 -0.07 -0.04 0.88 1.18 3davA1 VAL 22 H -0.31 0.73 0.34 -0.55 8.24 8.45 3davA1 VAL 22 HA -0.51 -0.04 1.22 -0.75 4.13 4.04 3davA1 VAL 22 HB -0.26 0.11 0.15 -0.04 2.12 2.08 3davA1 VAL 22 HG13 -0.13 -0.01 -0.17 -0.04 0.97 0.62 3davA1 VAL 22 HG23 -0.20 0.10 -0.09 -0.04 0.95 0.72 3davA1 SER 23 H -0.91 0.46 0.30 -0.55 8.46 7.76 3davA1 SER 23 HA -1.56 0.17 0.61 -0.75 4.49 2.96 3davA1 SER 23 HB2 -0.31 0.09 0.15 -0.04 3.95 3.84 3davA1 SER 23 HB3 -0.27 -0.24 0.18 -0.04 3.93 3.56 3davA1 ARG 24 H -0.37 0.51 0.25 -0.55 8.46 8.30 3davA1 ARG 24 HA -0.25 0.11 0.21 -0.75 4.34 3.66 3davA1 ARG 24 HB2 -0.19 -0.02 -0.59 -0.04 1.90 1.06 3davA1 ARG 24 HB3 -0.11 0.04 -0.13 -0.04 1.80 1.55 3davA1 ARG 24 HG2 -0.28 -0.03 -0.20 -0.04 1.67 1.12 3davA1 ARG 24 HG3 -0.17 0.16 -0.31 -0.04 1.67 1.30 3davA1 ARG 24 HD2 -0.10 -0.00 -0.09 -0.04 3.22 2.98 3davA1 ARG 24 HD3 -0.14 -0.05 -0.02 -0.04 3.22 2.98 3davA1 ALA 25 H -0.11 -0.01 -0.14 -0.55 8.40 7.59 3davA1 ALA 25 HA -0.04 0.23 0.55 -0.75 4.34 4.34 3davA1 ALA 25 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 3davA1 GLY 26 H -0.14 0.16 -0.60 -0.55 8.43 7.30 3davA1 GLY 26 HA2 -0.11 0.06 0.11 -0.51 4.01 3.56 3davA1 GLY 26 HA3 -0.05 0.20 0.25 -0.51 4.01 3.90 3davA1 ASP 27 H -0.06 -0.03 -0.20 -0.55 8.40 7.56 3davA1 ASP 27 HA -0.02 0.25 0.78 -0.75 4.63 4.89 3davA1 ASP 27 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 3davA1 ASP 27 HB3 0.00 0.08 -0.08 -0.04 2.70 2.66 3davA1 SER 28 H -0.09 0.08 -0.03 -0.55 8.46 7.86 3davA1 SER 28 HA -0.00 0.11 0.23 -0.75 4.49 4.07 3davA1 SER 28 HB2 0.11 0.04 0.13 -0.04 3.95 4.19 3davA1 SER 28 HB3 0.09 0.21 -0.08 -0.04 3.93 4.11 3davA1 VAL 29 H 0.02 0.24 0.13 -0.55 8.24 8.07 3davA1 VAL 29 HA -0.12 0.10 0.99 -0.75 4.13 4.35 3davA1 VAL 29 HB 0.02 0.01 0.14 -0.04 2.12 2.25 3davA1 VAL 29 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3davA1 VAL 29 HG23 -0.06 -0.00 -0.02 -0.04 0.95 0.82 3davA1 TRP 30 H -0.05 0.44 0.39 -0.55 7.97 8.20 3davA1 TRP 30 HA -0.06 0.12 0.62 -0.75 4.62 4.55 3davA1 TRP 30 HB2 -0.40 0.08 0.00 -0.04 3.23 2.87 3davA1 TRP 30 HB3 -0.40 -0.06 0.02 -0.04 3.23 2.75 3davA1 TRP 30 HD1 -0.11 0.02 -0.36 -0.04 7.22 6.74 3davA1 TRP 30 HE1 -0.10 0.00 -0.05 -0.04 10.20 10.01 3davA1 TRP 30 HE3 -2.21 -0.02 -0.12 -0.04 7.59 5.20 3davA1 TRP 30 HZ2 -0.10 0.00 0.05 -0.04 7.44 7.35 3davA1 TRP 30 HZ3 -0.88 -0.05 -0.15 -0.04 7.13 6.01 3davA1 TRP 30 HH2 -0.10 0.03 -0.04 -0.04 7.19 7.04 3davA1 ALA 31 H 0.13 0.47 0.23 -0.55 8.40 8.68 3davA1 ALA 31 HA 0.16 0.11 0.43 -0.75 4.34 4.29 3davA1 ALA 31 HB3 0.27 0.00 -0.17 -0.04 1.41 1.47 3davA1 ALA 32 H 0.12 0.29 0.18 -0.55 8.40 8.44 3davA1 ALA 32 HA 0.16 0.13 0.79 -0.75 4.34 4.66 3davA1 ALA 32 HB3 0.10 0.05 0.08 -0.04 1.41 1.60 3davA1 SER 33 H 0.18 0.64 0.37 -0.55 8.46 9.11 3davA1 SER 33 HA 0.08 0.05 0.61 -0.75 4.49 4.47 3davA1 SER 33 HB2 0.03 0.07 0.14 -0.04 3.95 4.15 3davA1 SER 33 HB3 0.05 -0.01 0.16 -0.04 3.93 4.09 3davA1 ALA 34 H 0.05 0.12 0.18 -0.55 8.40 8.20 3davA1 ALA 34 HA 0.06 0.00 0.28 -0.75 4.34 3.92 3davA1 ALA 34 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 3davA1 GLY 35 H 0.06 0.12 0.13 -0.55 8.43 8.20 3davA1 GLY 35 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 3davA1 GLY 35 HA3 0.05 0.12 0.39 -0.51 4.01 4.07 3davA1 PHE 36 H 0.19 0.44 -0.37 -0.55 8.34 8.05 3davA1 PHE 36 HA -0.01 0.14 0.70 -0.75 4.62 4.69 3davA1 PHE 36 HB2 -0.01 0.04 -0.11 -0.04 3.15 3.04 3davA1 PHE 36 HB3 0.01 0.05 0.14 -0.04 3.06 3.23 3davA1 PHE 36 HD2 -0.01 0.09 -0.19 -0.04 7.28 7.13 3davA1 PHE 36 HE2 0.01 0.02 -0.25 -0.04 7.38 7.12 3davA1 PHE 36 HZ 0.03 0.01 -0.27 -0.04 7.32 7.05 3davA1 ASN 37 H -0.05 0.32 -0.10 -0.55 8.53 8.16 3davA1 ASN 37 HA -0.10 0.14 0.76 -0.75 4.76 4.82 3davA1 ASN 37 HB2 -0.04 0.02 0.05 -0.04 2.88 2.87 3davA1 ASN 37 HB3 -0.04 0.01 -0.11 -0.04 2.79 2.61 3davA1 ASN 37 HD21 0.02 -0.03 -0.08 -0.04 7.03 6.90 3davA1 ASN 37 HD22 0.00 0.07 -0.07 -0.04 7.74 7.71 3davA1 LEU 38 H -0.17 0.25 0.10 -0.55 8.37 8.00 3davA1 LEU 38 HA -0.18 -0.04 0.86 -0.75 4.35 4.23 3davA1 LEU 38 HB2 -0.15 0.02 0.08 -0.04 1.64 1.54 3davA1 LEU 38 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.46 3davA1 LEU 38 HG -0.49 0.07 -0.17 -0.04 1.64 1.01 3davA1 LEU 38 HD13 -0.15 0.01 -0.11 -0.04 0.93 0.64 3davA1 LEU 38 HD23 -0.54 0.01 -0.20 -0.04 0.89 0.12 3davA1 SER 39 H -0.08 0.05 0.14 -0.55 8.46 8.03 3davA1 SER 39 HA -0.04 0.20 0.34 -0.75 4.49 4.23 3davA1 SER 39 HB2 -0.03 0.08 0.14 -0.04 3.95 4.10 3davA1 SER 39 HB3 -0.04 0.10 0.10 -0.04 3.93 4.04 3davA1 PRO 40 HA -0.03 0.13 0.51 -0.51 4.44 4.54 3davA1 PRO 40 HB2 -0.02 0.03 0.03 -0.04 2.28 2.27 3davA1 PRO 40 HB3 -0.02 0.12 0.08 -0.04 2.02 2.16 3davA1 PRO 40 HG2 -0.01 0.07 0.08 -0.04 2.03 2.14 3davA1 PRO 40 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 3davA1 PRO 40 HD2 -0.02 0.08 0.22 -0.04 3.68 3.91 3davA1 PRO 40 HD3 -0.02 0.17 0.19 -0.04 3.65 3.94 3davA1 GLN 41 H -0.03 0.10 -0.16 -0.55 8.47 7.84 3davA1 GLN 41 HA -0.02 0.15 0.42 -0.75 4.36 4.15 3davA1 GLN 41 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 3davA1 GLN 41 HB3 -0.02 -0.04 -0.00 -0.04 2.02 1.91 3davA1 GLN 41 HG2 -0.02 0.03 -0.10 -0.04 2.40 2.27 3davA1 GLN 41 HG3 -0.02 0.03 0.02 -0.04 2.39 2.39 3davA1 GLN 41 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 3davA1 GLN 41 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 3davA1 GLU 42 H -0.04 -0.00 -0.31 -0.55 8.60 7.71 3davA1 GLU 42 HA -0.03 0.14 0.47 -0.75 4.29 4.12 3davA1 GLU 42 HB2 -0.06 -0.03 0.12 -0.04 2.09 2.09 3davA1 GLU 42 HB3 -0.05 0.14 0.10 -0.04 1.99 2.14 3davA1 GLU 42 HG2 -0.02 0.22 -0.09 -0.04 2.34 2.41 3davA1 GLU 42 HG3 -0.03 -0.07 -0.02 -0.04 2.34 2.18 3davA1 ILE 43 H -0.05 0.46 -0.14 -0.55 8.25 7.96 3davA1 ILE 43 HA -0.05 0.04 0.37 -0.75 4.18 3.79 3davA1 ILE 43 HB -0.09 -0.02 -0.02 -0.04 1.89 1.72 3davA1 ILE 43 HG12 -0.06 0.07 0.02 -0.04 1.49 1.48 3davA1 ILE 43 HG13 -0.06 0.34 -0.06 -0.04 1.21 1.40 3davA1 ILE 43 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3davA1 ILE 43 HD13 -0.08 -0.05 -0.35 -0.04 0.88 0.36 3davA1 GLN 44 H -0.04 0.42 -0.18 -0.55 8.47 8.13 3davA1 GLN 44 HA -0.03 0.10 0.55 -0.75 4.36 4.24 3davA1 GLN 44 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 3davA1 GLN 44 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 3davA1 GLN 44 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.35 3davA1 GLN 44 HG3 -0.03 0.17 0.16 -0.04 2.39 2.65 3davA1 GLN 44 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 3davA1 GLN 44 HE22 -0.01 0.04 0.02 -0.04 7.69 7.69 3davA1 GLY 45 H -0.03 0.37 -0.28 -0.55 8.43 7.94 3davA1 GLY 45 HA2 -0.03 0.03 0.39 -0.51 4.01 3.89 3davA1 GLY 45 HA3 -0.04 0.07 0.29 -0.51 4.01 3.83 3davA1 LEU 46 H -0.04 0.43 -0.16 -0.55 8.37 8.06 3davA1 LEU 46 HA -0.13 0.05 0.41 -0.75 4.35 3.92 3davA1 LEU 46 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 3davA1 LEU 46 HB3 -0.01 0.04 0.10 -0.04 1.64 1.72 3davA1 LEU 46 HG 0.15 0.04 -0.31 -0.04 1.64 1.47 3davA1 LEU 46 HD13 -0.20 -0.01 -0.07 -0.04 0.93 0.61 3davA1 LEU 46 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 3davA1 ALA 47 H 0.01 0.56 -0.15 -0.55 8.40 8.27 3davA1 ALA 47 HA 0.24 0.04 0.42 -0.75 4.34 4.28 3davA1 ALA 47 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 3davA1 ALA 48 H -0.00 0.53 -0.24 -0.55 8.40 8.13 3davA1 ALA 48 HA 0.01 0.00 0.43 -0.75 4.34 4.02 3davA1 ALA 48 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3davA1 GLY 49 H -0.08 0.39 -0.44 -0.55 8.43 7.76 3davA1 GLY 49 HA2 -0.12 -0.00 0.31 -0.51 4.01 3.69 3davA1 GLY 49 HA3 -0.25 0.05 0.24 -0.51 4.01 3.55 3davA1 PHE 50 H -0.03 0.40 -0.23 -0.55 8.34 7.93 3davA1 PHE 50 HA -0.04 0.04 0.28 -0.75 4.62 4.15 3davA1 PHE 50 HB2 -0.04 0.11 0.11 -0.04 3.15 3.29 3davA1 PHE 50 HB3 -0.04 0.12 0.11 -0.04 3.06 3.21 3davA1 PHE 50 HD2 -0.05 0.13 -0.15 -0.04 7.28 7.17 3davA1 PHE 50 HE2 -0.04 -0.09 -0.42 -0.04 7.38 6.78 3davA1 PHE 50 HZ -0.02 -0.11 -0.36 -0.04 7.32 6.78 3davA1 GLN 51 H 0.06 0.26 -0.47 -0.55 8.47 7.78 3davA1 GLN 51 HA 0.05 0.06 0.64 -0.75 4.36 4.36 3davA1 GLN 51 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 3davA1 GLN 51 HB3 0.02 -0.07 -0.00 -0.04 2.02 1.92 3davA1 GLN 51 HG2 0.02 -0.06 0.00 -0.04 2.40 2.33 3davA1 GLN 51 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 3davA1 GLN 51 HE21 0.07 0.00 -0.02 -0.04 6.97 6.99 3davA1 GLN 51 HE22 0.05 0.09 -0.01 -0.04 7.69 7.79 3davA1 ASP 52 H -0.01 0.39 -0.36 -0.55 8.40 7.88 3davA1 ASP 52 HA 0.00 0.08 0.56 -0.75 4.63 4.52 3davA1 ASP 52 HB2 -0.00 0.04 -0.04 -0.04 2.71 2.67 3davA1 ASP 52 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 3davA1 PRO 53 HA -0.11 0.12 0.38 -0.51 4.44 4.32 3davA1 PRO 53 HB2 -0.00 0.04 -0.22 -0.04 2.28 2.06 3davA1 PRO 53 HB3 -0.08 -0.05 -0.33 -0.04 2.02 1.51 3davA1 PRO 53 HG2 0.02 -0.18 -0.27 -0.04 2.03 1.57 3davA1 PRO 53 HG3 0.01 0.25 -0.21 -0.04 2.03 2.03 3davA1 PRO 53 HD2 0.01 0.01 -0.00 -0.04 3.68 3.66 3davA1 PRO 53 HD3 0.02 0.20 -0.48 -0.04 3.65 3.34 3davA1 PRO 54 HA 0.23 0.09 0.43 -0.51 4.44 4.68 3davA1 PRO 54 HB2 0.05 0.03 -0.04 -0.04 2.28 2.27 3davA1 PRO 54 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 3davA1 PRO 54 HG2 0.03 0.04 0.03 -0.04 2.03 2.08 3davA1 PRO 54 HG3 0.05 0.04 0.05 -0.04 2.03 2.13 3davA1 PRO 54 HD2 0.02 0.07 -0.18 -0.04 3.68 3.55 3davA1 PRO 54 HD3 0.02 0.14 0.04 -0.04 3.65 3.81 3davA1 SER 55 H 0.01 0.40 -0.40 -0.55 8.46 7.92 3davA1 SER 55 HA 0.03 0.00 0.41 -0.75 4.49 4.18 3davA1 SER 55 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 3davA1 SER 55 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 3davA1 MET 56 H -0.09 0.41 -0.24 -0.55 8.47 8.01 3davA1 MET 56 HA -0.10 0.07 0.42 -0.75 4.52 4.15 3davA1 MET 56 HB2 -0.32 0.18 0.06 -0.04 2.15 2.03 3davA1 MET 56 HB3 -0.27 -0.07 -0.03 -0.04 2.03 1.62 3davA1 MET 56 HG2 -0.17 0.10 0.07 -0.04 2.63 2.59 3davA1 MET 56 HG3 -0.29 -0.02 -0.02 -0.04 2.56 2.19 3davA1 MET 56 HE3 -0.17 0.02 -0.07 -0.04 2.10 1.84 3davA1 PHE 57 H 0.05 0.37 -0.36 -0.55 8.34 7.84 3davA1 PHE 57 HA -0.01 0.04 0.56 -0.75 4.62 4.46 3davA1 PHE 57 HB2 -0.02 0.15 0.14 -0.04 3.15 3.38 3davA1 PHE 57 HB3 -0.01 -0.02 0.00 -0.04 3.06 2.99 3davA1 PHE 57 HD2 -0.01 0.08 0.04 -0.04 7.28 7.35 3davA1 PHE 57 HE2 -0.02 0.08 -0.20 -0.04 7.38 7.20 3davA1 PHE 57 HZ -0.03 -0.04 -0.24 -0.04 7.32 6.96 3davA1 GLY 58 H 0.10 0.21 -0.08 -0.55 8.43 8.12 3davA1 GLY 58 HA2 0.06 0.03 0.44 -0.51 4.01 4.03 3davA1 GLY 58 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 3davA1 THR 59 H 0.00 0.34 -0.07 -0.55 8.28 8.01 3davA1 THR 59 HA 0.00 0.02 0.42 -0.75 4.39 4.07 3davA1 THR 59 HB -0.02 -0.09 0.00 -0.04 4.32 4.18 3davA1 THR 59 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.16 3davA1 GLY 60 H -0.01 0.24 -0.34 -0.55 8.43 7.78 3davA1 GLY 60 HA2 -0.01 -0.04 0.43 -0.51 4.01 3.88 3davA1 GLY 60 HA3 0.01 0.07 0.68 -0.51 4.01 4.26 3davA1 ILE 61 H 0.05 0.46 0.21 -0.55 8.25 8.43 3davA1 ILE 61 HA -0.02 0.18 0.80 -0.75 4.18 4.39 3davA1 ILE 61 HB 0.09 -0.09 0.04 -0.04 1.89 1.90 3davA1 ILE 61 HG12 -0.12 0.05 -0.20 -0.04 1.49 1.18 3davA1 ILE 61 HG13 -0.07 -0.03 -0.35 -0.04 1.21 0.72 3davA1 ILE 61 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 3davA1 ILE 61 HD13 -0.05 0.01 -0.33 -0.04 0.88 0.47 3davA1 ILE 62 H 0.01 0.22 0.01 -0.55 8.25 7.94 3davA1 ILE 62 HA 0.08 0.38 0.96 -0.75 4.18 4.84 3davA1 ILE 62 HB -0.00 -0.03 0.05 -0.04 1.89 1.87 3davA1 ILE 62 HG12 0.00 0.01 -0.25 -0.04 1.49 1.22 3davA1 ILE 62 HG13 0.00 0.05 -0.31 -0.04 1.21 0.92 3davA1 ILE 62 HG23 -0.00 -0.04 -0.32 -0.04 0.93 0.53 3davA1 ILE 62 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3davA1 LEU 63 H 0.18 0.75 0.16 -0.55 8.37 8.92 3davA1 LEU 63 HA -0.02 0.03 0.76 -0.75 4.35 4.37 3davA1 LEU 63 HB2 0.18 0.07 -0.11 -0.04 1.64 1.74 3davA1 LEU 63 HB3 -0.01 -0.02 -0.15 -0.04 1.64 1.42 3davA1 LEU 63 HG 0.02 -0.00 -0.63 -0.04 1.64 0.99 3davA1 LEU 63 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 3davA1 LEU 63 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 3davA1 ALA 64 H -0.12 0.07 0.10 -0.55 8.40 7.91 3davA1 ALA 64 HA -0.10 0.21 0.40 -0.75 4.34 4.10 3davA1 ALA 64 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.27 3davA1 GLY 65 H -0.02 -0.02 -0.34 -0.55 8.43 7.50 3davA1 GLY 65 HA2 -0.02 -0.03 0.18 -0.51 4.01 3.63 3davA1 GLY 65 HA3 -0.01 0.08 0.24 -0.51 4.01 3.81 3davA1 GLN 66 H 0.03 0.37 -0.46 -0.55 8.47 7.87 3davA1 GLN 66 HA -0.09 0.14 0.90 -0.75 4.36 4.56 3davA1 GLN 66 HB2 -0.07 0.03 -0.10 -0.04 2.15 1.97 3davA1 GLN 66 HB3 -0.03 0.07 -0.01 -0.04 2.02 2.01 3davA1 GLN 66 HG2 -0.34 -0.06 -0.10 -0.04 2.40 1.87 3davA1 GLN 66 HG3 -0.76 0.06 -0.38 -0.04 2.39 1.27 3davA1 GLN 66 HE21 -0.14 -0.08 0.09 -0.04 6.97 6.80 3davA1 GLN 66 HE22 -0.30 0.63 0.15 -0.04 7.69 8.13 3davA1 LYS 67 H -0.13 0.15 0.11 -0.55 8.42 8.00 3davA1 LYS 67 HA 0.00 0.28 0.87 -0.75 4.32 4.72 3davA1 LYS 67 HB2 -0.03 -0.04 -0.02 -0.04 1.87 1.73 3davA1 LYS 67 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 3davA1 LYS 67 HG2 -0.00 -0.00 -0.28 -0.04 1.46 1.13 3davA1 LYS 67 HG3 0.01 -0.00 -0.10 -0.04 1.46 1.32 3davA1 LYS 67 HD2 -0.01 -0.09 -0.06 -0.04 1.69 1.49 3davA1 LYS 67 HD3 0.00 0.06 -0.07 -0.04 1.68 1.64 3davA1 LYS 67 HE2 -0.00 0.39 0.02 -0.04 2.99 3.35 3davA1 LYS 67 HE3 -0.01 -0.14 -0.08 -0.04 2.99 2.72 3davA1 TYR 68 H 0.18 0.54 0.31 -0.55 8.29 8.76 3davA1 TYR 68 HA 0.00 0.20 0.86 -0.75 4.56 4.86 3davA1 TYR 68 HB2 -0.01 -0.03 0.02 -0.04 3.06 2.99 3davA1 TYR 68 HB3 -0.01 -0.05 -0.12 -0.04 2.98 2.76 3davA1 TYR 68 HD2 -0.02 0.09 -0.28 -0.04 7.15 6.90 3davA1 TYR 68 HE2 0.05 0.02 -0.18 -0.04 6.85 6.69 3davA1 ILE 69 H 0.10 0.55 0.33 -0.55 8.25 8.68 3davA1 ILE 69 HA 0.06 0.09 0.69 -0.75 4.18 4.27 3davA1 ILE 69 HB 0.08 -0.05 0.21 -0.04 1.89 2.09 3davA1 ILE 69 HG23 0.09 0.03 -0.11 -0.04 0.93 0.90 3davA1 THR 70 H 0.05 0.20 0.25 -0.55 8.28 8.24 3davA1 THR 70 HA -0.05 0.11 0.65 -0.75 4.39 4.35 3davA1 THR 70 HB -0.21 -0.02 0.10 -0.04 4.32 4.15 3davA1 THR 70 HG23 -0.76 -0.02 -0.31 -0.04 1.22 0.08 3davA1 ILE 71 H 0.03 0.62 0.40 -0.55 8.25 8.74 3davA1 ILE 71 HA 0.24 0.16 0.80 -0.75 4.18 4.62 3davA1 ILE 71 HB 0.15 -0.00 -0.12 -0.04 1.89 1.88 3davA1 ILE 71 HG12 0.12 0.05 -0.19 -0.04 1.49 1.42 3davA1 ILE 71 HG13 0.12 -0.03 -0.09 -0.04 1.21 1.16 3davA1 ILE 71 HG23 0.16 -0.02 -0.18 -0.04 0.93 0.85 3davA1 ILE 71 HD13 0.12 0.05 -0.08 -0.04 0.88 0.93 3davA1 ARG 72 H -0.02 0.37 0.29 -0.55 8.46 8.55 3davA1 ARG 72 HA 0.11 0.17 0.62 -0.75 4.34 4.48 3davA1 ARG 72 HB2 -0.10 0.08 -0.07 -0.04 1.90 1.77 3davA1 ARG 72 HB3 -0.52 -0.12 0.04 -0.04 1.80 1.15 3davA1 ARG 72 HG2 -0.41 0.08 -0.32 -0.04 1.67 0.98 3davA1 ARG 72 HG3 -0.15 0.02 -0.03 -0.04 1.67 1.47 3davA1 ARG 72 HD2 -1.10 -0.04 -0.12 -0.04 3.22 1.92 3davA1 ARG 72 HD3 -0.28 -0.01 -0.09 -0.04 3.22 2.80 3davA1 ALA 73 H 0.01 0.24 0.03 -0.55 8.40 8.13 3davA1 ALA 73 HA -0.23 0.19 0.78 -0.75 4.34 4.33 3davA1 ALA 73 HB3 -0.41 0.01 0.01 -0.04 1.41 0.98 3davA1 GLU 74 H -0.08 0.82 0.29 -0.55 8.60 9.08 3davA1 GLU 74 HA 0.01 0.17 0.71 -0.75 4.29 4.43 3davA1 GLU 74 HB2 -0.00 -0.17 0.05 -0.04 2.09 1.93 3davA1 GLU 74 HB3 0.01 -0.05 0.21 -0.04 1.99 2.12 3davA1 GLU 74 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.33 3davA1 GLU 74 HG3 -0.06 -0.09 -0.39 -0.04 2.34 1.76 3davA1 GLY 75 H 0.04 0.11 0.17 -0.55 8.43 8.20 3davA1 GLY 75 HA2 0.10 0.31 0.42 -0.51 4.01 4.32 3davA1 GLY 75 HA3 0.05 -0.01 0.38 -0.51 4.01 3.92 3davA1 ARG 76 H 0.07 -0.06 -0.14 -0.55 8.46 7.77 3davA1 ARG 76 HA -0.05 0.29 1.06 -0.75 4.34 4.89 3davA1 ARG 76 HB2 0.02 -0.07 0.04 -0.04 1.90 1.85 3davA1 ARG 76 HB3 -0.02 0.10 0.18 -0.04 1.80 2.01 3davA1 ARG 76 HG2 -0.00 -0.11 -0.19 -0.04 1.67 1.33 3davA1 ARG 76 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.57 3davA1 ARG 76 HD2 -0.11 0.26 0.03 -0.04 3.22 3.36 3davA1 ARG 76 HD3 -0.10 0.11 -0.10 -0.04 3.22 3.09 3davA1 SER 77 H 0.11 0.06 -0.14 -0.55 8.46 7.95 3davA1 SER 77 HA 0.24 0.38 1.13 -0.75 4.49 5.48 3davA1 SER 77 HB2 -0.13 -0.09 0.02 -0.04 3.95 3.71 3davA1 SER 77 HB3 -0.19 0.02 -0.06 -0.04 3.93 3.66 3davA1 ILE 78 H 0.20 0.71 0.26 -0.55 8.25 8.86 3davA1 ILE 78 HA -0.20 0.29 0.86 -0.75 4.18 4.38 3davA1 ILE 78 HB -0.29 -0.05 0.09 -0.04 1.89 1.60 3davA1 ILE 78 HG12 -0.36 -0.02 0.06 -0.04 1.49 1.13 3davA1 ILE 78 HG13 -0.43 -0.02 -0.50 -0.04 1.21 0.22 3davA1 ILE 78 HG23 -0.23 -0.00 -0.12 -0.04 0.93 0.53 3davA1 ILE 78 HD13 -1.09 0.01 -0.23 -0.04 0.88 -0.47 3davA1 TYR 79 H -0.09 0.61 0.35 -0.55 8.29 8.61 3davA1 TYR 79 HA -0.02 0.25 1.16 -0.75 4.56 5.19 3davA1 TYR 79 HB2 0.01 -0.14 0.07 -0.04 3.06 2.96 3davA1 TYR 79 HB3 0.03 0.10 0.07 -0.04 2.98 3.14 3davA1 TYR 79 HD2 0.02 0.05 -0.35 -0.04 7.15 6.83 3davA1 TYR 79 HE2 0.03 0.03 -0.11 -0.04 6.85 6.76 3davA1 GLY 80 H 0.04 0.67 0.41 -0.55 8.43 9.01 3davA1 GLY 80 HA2 0.07 0.31 0.98 -0.51 4.01 4.85 3davA1 GLY 80 HA3 0.01 -0.03 0.24 -0.51 4.01 3.72 3davA1 LYS 81 H 0.13 0.61 0.33 -0.55 8.42 8.93 3davA1 LYS 81 HA 0.07 0.22 1.02 -0.75 4.32 4.87 3davA1 LYS 81 HB2 0.09 0.19 0.09 -0.04 1.87 2.20 3davA1 LYS 81 HB3 0.12 -0.03 -0.08 -0.04 1.79 1.75 3davA1 LYS 81 HG2 0.09 0.03 0.08 -0.04 1.46 1.62 3davA1 LYS 81 HG3 0.07 -0.10 -0.10 -0.04 1.46 1.29 3davA1 LYS 81 HD2 0.08 0.07 -0.00 -0.04 1.69 1.79 3davA1 LYS 81 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.67 3davA1 LYS 81 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 3davA1 LYS 81 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.96 3davA1 LEU 82 H 0.06 0.96 0.04 -0.55 8.37 8.89 3davA1 LEU 82 HA 0.01 0.07 0.66 -0.75 4.35 4.34 3davA1 LEU 82 HB2 -0.07 0.03 -0.10 -0.04 1.64 1.45 3davA1 LEU 82 HB3 0.04 -0.05 0.06 -0.04 1.64 1.65 3davA1 LEU 82 HG -0.05 -0.05 -0.03 -0.04 1.64 1.46 3davA1 LEU 82 HD13 -0.16 0.07 0.12 -0.04 0.93 0.92 3davA1 LEU 82 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.59 3davA1 GLN 83 H 0.03 0.14 0.03 -0.55 8.47 8.12 3davA1 GLN 83 HA 0.03 0.04 0.37 -0.75 4.36 4.04 3davA1 GLN 83 HB2 0.01 -0.01 0.35 -0.04 2.15 2.46 3davA1 GLN 83 HB3 0.02 0.03 0.19 -0.04 2.02 2.22 3davA1 GLN 83 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 3davA1 GLN 83 HG3 -0.00 0.03 -0.20 -0.04 2.39 2.18 3davA1 GLN 83 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 3davA1 GLN 83 HE22 0.01 0.00 0.04 -0.04 7.69 7.71 3davA1 LYS 84 H 0.02 0.09 0.29 -0.55 8.42 8.27 3davA1 LYS 84 HA 0.07 0.16 0.73 -0.75 4.32 4.53 3davA1 LYS 84 HB2 0.03 -0.09 0.16 -0.04 1.87 1.94 3davA1 LYS 84 HB3 0.06 0.19 0.23 -0.04 1.79 2.23 3davA1 LYS 84 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 3davA1 LYS 84 HG3 0.03 -0.09 0.00 -0.04 1.46 1.36 3davA1 LYS 84 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3davA1 LYS 84 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 3davA1 LYS 84 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 3davA1 LYS 84 HE3 0.04 0.26 0.09 -0.04 2.99 3.33 3davA1 GLU 85 H -0.01 0.37 0.00 -0.55 8.60 8.41 3davA1 GLU 85 HA -0.27 0.32 0.71 -0.75 4.29 4.29 3davA1 GLU 85 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 3davA1 GLU 85 HB3 -0.23 0.07 0.20 -0.04 1.99 1.99 3davA1 GLU 85 HG2 0.01 -0.14 -0.01 -0.04 2.34 2.15 3davA1 GLU 85 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 3davA1 GLY 86 H -1.34 0.47 0.33 -0.55 8.43 7.33 3davA1 GLY 86 HA2 -0.23 -0.06 0.20 -0.51 4.01 3.41 3davA1 GLY 86 HA3 -0.52 0.23 0.57 -0.51 4.01 3.78 3davA1 ILE 87 H -0.32 0.38 0.24 -0.55 8.25 8.00 3davA1 ILE 87 HA -0.23 0.38 1.14 -0.75 4.18 4.72 3davA1 ILE 87 HB -0.17 0.01 -0.20 -0.04 1.89 1.49 3davA1 ILE 87 HG12 -1.12 0.03 -0.19 -0.04 1.49 0.17 3davA1 ILE 87 HG13 -1.28 -0.10 -0.15 -0.04 1.21 -0.37 3davA1 ILE 87 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.53 3davA1 ILE 87 HD13 -0.24 -0.04 -0.08 -0.04 0.88 0.49 3davA1 ILE 88 H -0.02 0.67 0.34 -0.55 8.25 8.70 3davA1 ILE 88 HA -0.00 0.15 0.98 -0.75 4.18 4.54 3davA1 ILE 88 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 3davA1 ILE 88 HG12 0.02 0.00 -0.29 -0.04 1.49 1.18 3davA1 ILE 88 HG13 -0.22 -0.05 -0.48 -0.04 1.21 0.42 3davA1 ILE 88 HG23 -0.21 0.00 -0.15 -0.04 0.93 0.53 3davA1 ILE 88 HD13 -0.55 0.04 -0.10 -0.04 0.88 0.23 3davA1 CYS 89 H 0.21 0.60 0.26 -0.55 8.50 9.03 3davA1 CYS 89 HA 0.13 0.46 1.12 -0.75 4.58 5.53 3davA1 CYS 89 HB2 0.17 0.01 0.18 -0.04 2.97 3.28 3davA1 CYS 89 HB3 0.28 -0.00 -0.01 -0.04 2.97 3.19 3davA1 VAL 90 H 0.09 0.48 0.27 -0.55 8.24 8.52 3davA1 VAL 90 HA 0.14 0.39 1.14 -0.75 4.13 5.04 3davA1 VAL 90 HB 0.05 -0.07 0.04 -0.04 2.12 2.09 3davA1 VAL 90 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 3davA1 VAL 90 HG23 0.16 -0.02 -0.33 -0.04 0.95 0.71 3davA1 ALA 91 H -0.29 0.65 0.32 -0.55 8.40 8.54 3davA1 ALA 91 HA -0.39 0.09 0.98 -0.75 4.34 4.26 3davA1 ALA 91 HB3 -0.84 0.02 0.18 -0.04 1.41 0.72 3davA1 THR 92 H -0.16 0.56 0.31 -0.55 8.28 8.44 3davA1 THR 92 HA -0.03 0.20 0.75 -0.75 4.39 4.55 3davA1 THR 92 HB 0.05 0.08 0.16 -0.04 4.32 4.58 3davA1 THR 92 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 3davA1 LYS 93 H 0.03 0.46 0.10 -0.55 8.42 8.46 3davA1 LYS 93 HA -0.03 0.13 0.53 -0.75 4.32 4.21 3davA1 LYS 93 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3davA1 LYS 93 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 3davA1 LYS 93 HG2 0.00 -0.05 -0.08 -0.04 1.46 1.30 3davA1 LYS 93 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.45 3davA1 LYS 93 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 3davA1 LYS 93 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 3davA1 LYS 93 HE2 -0.02 0.15 -0.07 -0.04 2.99 3.01 3davA1 LYS 93 HE3 -0.01 -0.11 -0.03 -0.04 2.99 2.80 3davA1 LEU 94 H 0.08 -0.13 0.02 -0.55 8.37 7.79 3davA1 LEU 94 HA 0.04 0.28 0.87 -0.75 4.35 4.79 3davA1 LEU 94 HB2 0.35 -0.14 0.07 -0.04 1.64 1.88 3davA1 LEU 94 HB3 0.42 -0.02 0.10 -0.04 1.64 2.10 3davA1 LEU 94 HG 0.10 0.04 -0.02 -0.04 1.64 1.71 3davA1 LEU 94 HD13 0.15 0.01 0.03 -0.04 0.93 1.08 3davA1 LEU 94 HD23 0.07 0.06 -0.13 -0.04 0.89 0.85 3davA1 CYS 95 H -0.09 0.05 -0.03 -0.55 8.50 7.87 3davA1 CYS 95 HA -0.63 0.15 0.98 -0.75 4.58 4.33 3davA1 CYS 95 HB2 -0.79 0.08 -0.01 -0.04 2.97 2.21 3davA1 CYS 95 HB3 -0.45 -0.06 -0.26 -0.04 2.97 2.16 3davA1 ILE 96 H -0.44 0.72 0.26 -0.55 8.25 8.24 3davA1 ILE 96 HA -0.22 0.30 0.87 -0.75 4.18 4.37 3davA1 ILE 96 HB -0.17 -0.07 0.03 -0.04 1.89 1.64 3davA1 ILE 96 HG12 -0.47 0.06 -0.10 -0.04 1.49 0.93 3davA1 ILE 96 HG13 -0.29 -0.11 -0.44 -0.04 1.21 0.32 3davA1 ILE 96 HG23 0.08 -0.01 -0.32 -0.04 0.93 0.63 3davA1 ILE 96 HD13 0.02 0.06 -0.11 -0.04 0.88 0.81 3davA1 LEU 97 H -0.06 0.64 0.26 -0.55 8.37 8.67 3davA1 LEU 97 HA -0.01 0.11 0.95 -0.75 4.35 4.64 3davA1 LEU 97 HB2 0.04 -0.01 0.16 -0.04 1.64 1.78 3davA1 LEU 97 HB3 0.05 0.02 0.03 -0.04 1.64 1.70 3davA1 LEU 97 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 3davA1 LEU 97 HD13 0.07 0.04 -0.13 -0.04 0.93 0.87 3davA1 LEU 97 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.81 3davA1 VAL 98 H 0.06 0.78 0.42 -0.55 8.24 8.95 3davA1 VAL 98 HA 0.08 0.28 0.99 -0.75 4.13 4.73 3davA1 VAL 98 HB 0.16 -0.12 0.17 -0.04 2.12 2.28 3davA1 VAL 98 HG13 0.19 -0.01 -0.22 -0.04 0.97 0.89 3davA1 VAL 98 HG23 0.03 0.01 -0.23 -0.04 0.95 0.72 3davA1 SER 99 H 0.05 0.72 0.30 -0.55 8.46 8.98 3davA1 SER 99 HA 0.03 0.20 1.16 -0.75 4.49 5.13 3davA1 SER 99 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 3davA1 SER 99 HB3 0.03 0.04 -0.04 -0.04 3.93 3.92 3davA1 HIS 100 H -0.05 0.73 0.33 -0.55 8.41 8.88 3davA1 HIS 100 HA -0.16 0.29 1.11 -0.75 4.63 5.12 3davA1 HIS 100 HB2 -0.26 -0.05 -0.01 -0.04 3.26 2.90 3davA1 HIS 100 HB3 -0.35 -0.11 0.14 -0.04 3.20 2.83 3davA1 HIS 100 HD2 0.05 -0.04 -0.14 -0.04 6.97 6.79 3davA1 HIS 100 HE1 -0.04 -0.06 -0.08 -0.04 7.75 7.52 3davA1 TYR 101 H -0.78 0.67 0.37 -0.55 8.29 8.01 3davA1 TYR 101 HA -0.06 0.08 1.09 -0.75 4.56 4.91 3davA1 TYR 101 HB2 -0.08 0.16 0.14 -0.04 3.06 3.23 3davA1 TYR 101 HB3 -0.11 -0.07 -0.05 -0.04 2.98 2.70 3davA1 TYR 101 HD2 -0.13 0.19 -0.19 -0.04 7.15 6.97 3davA1 TYR 101 HE2 -0.11 0.13 -0.22 -0.04 6.85 6.62 3davA1 PRO 102 HA 0.04 0.14 0.68 -0.51 4.44 4.79 3davA1 PRO 102 HB2 0.05 -0.08 0.13 -0.04 2.28 2.34 3davA1 PRO 102 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 3davA1 PRO 102 HG2 0.06 -0.02 -0.02 -0.04 2.03 2.00 3davA1 PRO 102 HG3 0.05 0.08 -0.02 -0.04 2.03 2.10 3davA1 PRO 102 HD2 0.11 0.29 0.18 -0.04 3.68 4.22 3davA1 PRO 102 HD3 0.09 -0.02 0.14 -0.04 3.65 3.82 3davA1 GLU 103 H 0.05 0.08 0.13 -0.55 8.60 8.31 3davA1 GLU 103 HA 0.06 0.17 0.20 -0.75 4.29 3.97 3davA1 GLU 103 HB2 0.03 -0.03 0.14 -0.04 2.09 2.18 3davA1 GLU 103 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 3davA1 GLU 103 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 3davA1 GLU 103 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 3davA1 THR 104 H 0.05 -0.02 -0.29 -0.55 8.28 7.46 3davA1 THR 104 HA 0.03 0.11 0.31 -0.75 4.39 4.09 3davA1 THR 104 HB 0.01 0.01 0.10 -0.04 4.32 4.41 3davA1 THR 104 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 3davA1 THR 105 H 0.08 0.34 -0.25 -0.55 8.28 7.90 3davA1 THR 105 HA -0.02 0.13 1.08 -0.75 4.39 4.82 3davA1 THR 105 HB -0.04 -0.07 0.11 -0.04 4.32 4.29 3davA1 THR 105 HG23 0.05 0.15 0.08 -0.04 1.22 1.47 3davA1 LEU 106 H -0.08 0.08 0.15 -0.55 8.37 7.97 3davA1 LEU 106 HA -0.08 0.25 0.56 -0.75 4.35 4.32 3davA1 LEU 106 HB2 -0.09 -0.11 0.15 -0.04 1.64 1.54 3davA1 LEU 106 HB3 -0.08 -0.07 0.09 -0.04 1.64 1.55 3davA1 LEU 106 HG -0.03 0.06 0.07 -0.04 1.64 1.69 3davA1 LEU 106 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 3davA1 LEU 106 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 3davA1 PRO 107 HA -1.04 0.11 0.37 -0.51 4.44 3.38 3davA1 PRO 107 HB2 -0.10 -0.03 0.01 -0.04 2.28 2.12 3davA1 PRO 107 HB3 -0.08 0.07 0.01 -0.04 2.02 1.98 3davA1 PRO 107 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 3davA1 PRO 107 HG3 0.11 0.16 0.03 -0.04 2.03 2.29 3davA1 PRO 107 HD2 -0.06 0.02 0.23 -0.04 3.68 3.83 3davA1 PRO 107 HD3 -0.03 0.38 0.23 -0.04 3.65 4.19 3davA1 GLY 108 H -0.14 0.16 -0.22 -0.55 8.43 7.68 3davA1 GLY 108 HA2 -0.09 0.06 0.31 -0.51 4.01 3.77 3davA1 GLY 108 HA3 -0.08 0.08 0.22 -0.51 4.01 3.72 3davA1 GLU 109 H -0.16 0.22 -0.31 -0.55 8.60 7.80 3davA1 GLU 109 HA -0.08 0.04 0.40 -0.75 4.29 3.89 3davA1 GLU 109 HB2 -0.15 0.15 0.06 -0.04 2.09 2.11 3davA1 GLU 109 HB3 -0.08 0.01 0.00 -0.04 1.99 1.88 3davA1 GLU 109 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.27 3davA1 GLU 109 HG3 -0.10 -0.09 0.12 -0.04 2.34 2.24 3davA1 ALA 110 H -0.32 0.40 -0.18 -0.55 8.40 7.76 3davA1 ALA 110 HA -0.12 0.03 0.30 -0.75 4.34 3.79 3davA1 ALA 110 HB3 -0.33 0.04 -0.03 -0.04 1.41 1.05 3davA1 ALA 111 H -0.28 0.65 -0.14 -0.55 8.40 8.09 3davA1 ALA 111 HA -0.29 -0.00 0.38 -0.75 4.34 3.67 3davA1 ALA 111 HB3 -0.28 0.01 0.02 -0.04 1.41 1.12 3davA1 LYS 112 H -0.09 0.60 -0.12 -0.55 8.42 8.25 3davA1 LYS 112 HA -0.00 -0.03 0.34 -0.75 4.32 3.87 3davA1 LYS 112 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.88 3davA1 LYS 112 HB3 -0.05 0.16 0.22 -0.04 1.79 2.09 3davA1 LYS 112 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.36 3davA1 LYS 112 HG3 -0.01 0.01 -0.42 -0.04 1.46 0.99 3davA1 LYS 112 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 3davA1 LYS 112 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3davA1 LYS 112 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3davA1 LYS 112 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 3davA1 ILE 113 H -0.05 0.54 -0.18 -0.55 8.25 8.01 3davA1 ILE 113 HA -0.01 0.02 0.39 -0.75 4.18 3.83 3davA1 ILE 113 HB -0.03 0.07 0.12 -0.04 1.89 2.01 3davA1 ILE 113 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 3davA1 ILE 113 HG13 -0.04 0.05 0.08 -0.04 1.21 1.27 3davA1 ILE 113 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3davA1 ILE 113 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.72 3davA1 THR 114 H -0.02 0.54 -0.08 -0.55 8.28 8.17 3davA1 THR 114 HA 0.04 0.02 0.50 -0.75 4.39 4.19 3davA1 THR 114 HB 0.03 -0.05 -0.00 -0.04 4.32 4.26 3davA1 THR 114 HG23 -0.03 0.00 0.07 -0.04 1.22 1.23 3davA1 GLU 115 H 0.02 0.81 -0.06 -0.55 8.60 8.82 3davA1 GLU 115 HA 0.07 0.02 0.53 -0.75 4.29 4.15 3davA1 GLU 115 HB2 0.05 0.11 0.06 -0.04 2.09 2.27 3davA1 GLU 115 HB3 0.07 -0.07 -0.02 -0.04 1.99 1.93 3davA1 GLU 115 HG2 0.11 0.10 -0.00 -0.04 2.34 2.50 3davA1 GLU 115 HG3 0.14 -0.06 -0.11 -0.04 2.34 2.26 3davA1 ALA 116 H 0.03 0.53 -0.26 -0.55 8.40 8.16 3davA1 ALA 116 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 3davA1 ALA 116 HB3 0.03 0.05 0.13 -0.04 1.41 1.58 3davA1 LEU 117 H 0.05 0.64 0.05 -0.55 8.37 8.56 3davA1 LEU 117 HA 0.09 0.00 0.46 -0.75 4.35 4.15 3davA1 LEU 117 HB2 0.05 0.11 0.09 -0.04 1.64 1.85 3davA1 LEU 117 HB3 0.08 0.06 0.04 -0.04 1.64 1.79 3davA1 LEU 117 HG 0.17 -0.07 -0.07 -0.04 1.64 1.63 3davA1 LEU 117 HD13 0.15 -0.00 0.03 -0.04 0.93 1.06 3davA1 LEU 117 HD23 0.19 -0.01 -0.11 -0.04 0.89 0.92 3davA1 ALA 118 H 0.08 0.41 -0.57 -0.55 8.40 7.78 3davA1 ALA 118 HA 0.09 -0.05 0.46 -0.75 4.34 4.08 3davA1 ALA 118 HB3 0.05 0.08 0.06 -0.04 1.41 1.55 3davA1 ASP 119 H 0.09 0.60 0.04 -0.55 8.40 8.59 3davA1 ASP 119 HA 0.06 0.01 0.44 -0.75 4.63 4.38 3davA1 ASP 119 HB2 0.09 0.10 0.16 -0.04 2.71 3.02 3davA1 ASP 119 HB3 0.07 -0.04 0.00 -0.04 2.70 2.69 3davA1 TYR 120 H 0.22 0.60 -0.18 -0.55 8.29 8.38 3davA1 TYR 120 HA 0.06 0.02 0.45 -0.75 4.56 4.34 3davA1 TYR 120 HB2 0.07 0.04 0.09 -0.04 3.06 3.22 3davA1 TYR 120 HB3 0.09 0.13 0.16 -0.04 2.98 3.32 3davA1 TYR 120 HD2 0.10 0.02 -0.08 -0.04 7.15 7.15 3davA1 TYR 120 HE2 0.16 -0.01 -0.05 -0.04 6.85 6.90 3davA1 LEU 121 H 0.27 0.59 -0.12 -0.55 8.37 8.57 3davA1 LEU 121 HA 0.12 -0.01 0.44 -0.75 4.35 4.15 3davA1 LEU 121 HB2 0.15 0.20 0.24 -0.04 1.64 2.19 3davA1 LEU 121 HB3 0.21 -0.22 0.06 -0.04 1.64 1.65 3davA1 LEU 121 HG 0.24 0.12 0.09 -0.04 1.64 2.04 3davA1 LEU 121 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 3davA1 LEU 121 HD23 -0.18 -0.03 0.00 -0.04 0.89 0.64 3davA1 VAL 122 H 0.08 0.65 -0.08 -0.55 8.24 8.34 3davA1 VAL 122 HA 0.06 0.06 0.51 -0.75 4.13 4.00 3davA1 VAL 122 HB 0.04 0.09 0.19 -0.04 2.12 2.40 3davA1 VAL 122 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 3davA1 VAL 122 HG23 0.03 0.02 0.05 -0.04 0.95 1.01 3davA1 GLY 123 H 0.01 0.73 -0.04 -0.55 8.43 8.58 3davA1 GLY 123 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.86 3davA1 GLY 123 HA3 -0.05 0.02 0.35 -0.51 4.01 3.81 3davA1 VAL 124 H -0.08 0.41 -0.19 -0.55 8.24 7.83 3davA1 VAL 124 HA -0.05 0.05 0.51 -0.75 4.13 3.89 3davA1 VAL 124 HB 0.11 -0.01 0.09 -0.04 2.12 2.26 3davA1 VAL 124 HG13 0.14 -0.02 0.00 -0.04 0.97 1.05 3davA1 VAL 124 HG23 -0.42 0.08 -0.01 -0.04 0.95 0.56 3davA1 GLY 125 H 0.04 0.31 -0.24 -0.55 8.43 7.99 3davA1 GLY 125 HA2 -0.05 0.08 0.28 -0.51 4.01 3.81 3davA1 GLY 125 HA3 -0.14 0.12 0.84 -0.51 4.01 4.32 3davA1 TYR 126 H 0.22 0.62 0.13 -0.55 8.29 8.71 3davA1 TYR 126 HA 0.15 0.26 0.71 -0.75 4.56 4.92 3davA1 TYR 126 HB2 0.21 0.06 0.05 -0.04 3.06 3.34 3davA1 TYR 126 HB3 0.47 -0.08 0.02 -0.04 2.98 3.34 3davA1 TYR 126 HD2 0.25 -0.02 -0.14 -0.04 7.15 7.20 3davA1 TYR 126 HE2 0.05 0.02 -0.08 -0.04 6.85 6.79