============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 27.413 21.851 5.608 -99.200 -91.000 PHE 24 1.000 22.035 19.650 8.024 -99.200 -91.000 TRP 32 1.040 17.309 18.593 12.214 -99.200 -91.000 TRP6 32 1.020 15.951 20.216 11.133 -99.200 -91.000 PHE 35 1.000 16.315 21.369 0.363 -99.200 -91.000 HIS 47 0.900 22.908 34.670 -5.212 -99.200 -91.000 PHE 55 1.000 12.668 26.513 0.251 -99.200 -91.000 TYR 60 0.840 13.062 23.324 3.904 -99.200 -91.000 TYR 69 0.840 34.653 34.936 8.416 -99.200 -91.000 TRP 70 1.040 34.237 34.722 13.849 -99.200 -91.000 TRP6 70 1.020 34.736 36.917 13.179 -99.200 -91.000 PHE 78 1.000 29.834 31.825 24.140 -99.200 -91.000 HIS 79 0.900 27.804 32.599 19.623 -99.200 -91.000 HIS 81 0.900 26.276 24.864 14.906 -99.200 -91.000 PHE 86 1.000 13.712 28.925 7.026 -99.200 -91.000 TYR 96 0.840 10.967 31.484 3.024 -99.200 -91.000 TYR 105 0.840 33.683 35.964 23.022 -99.200 -91.000 TYR 107 0.840 24.498 33.792 16.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1thaA1 CYS 10 HA 0.02 -0.01 0.24 -0.75 4.58 4.07 1thaA1 CYS 10 HB2 0.07 0.01 0.06 -0.04 2.97 3.07 1thaA1 CYS 10 HB3 0.06 0.00 -0.10 -0.04 2.97 2.89 1thaA1 PRO 11 HA 0.09 0.13 0.59 -0.51 4.44 4.73 1thaA1 PRO 11 HB2 0.15 0.06 -0.07 -0.04 2.28 2.38 1thaA1 PRO 11 HB3 0.20 0.05 0.05 -0.04 2.02 2.27 1thaA1 PRO 11 HG2 -0.14 -0.01 -0.21 -0.04 2.03 1.63 1thaA1 PRO 11 HG3 0.07 -0.08 -0.40 -0.04 2.03 1.58 1thaA1 PRO 11 HD2 -0.02 0.12 0.14 -0.04 3.68 3.88 1thaA1 PRO 11 HD3 0.03 0.08 0.11 -0.04 3.65 3.82 1thaA1 LEU 12 H -0.10 0.11 -0.17 -0.55 8.37 7.66 1thaA1 LEU 12 HA -0.02 0.22 0.83 -0.75 4.35 4.62 1thaA1 LEU 12 HB2 -0.72 0.04 -0.18 -0.04 1.64 0.74 1thaA1 LEU 12 HB3 -0.28 -0.13 0.03 -0.04 1.64 1.22 1thaA1 LEU 12 HG -0.10 0.01 -0.38 -0.04 1.64 1.14 1thaA1 LEU 12 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.82 1thaA1 LEU 12 HD23 -0.19 -0.01 -0.18 -0.04 0.89 0.47 1thaA1 MET 13 H -0.02 0.67 0.31 -0.55 8.47 8.88 1thaA1 MET 13 HA -0.13 0.23 0.83 -0.75 4.52 4.69 1thaA1 MET 13 HB2 -0.01 -0.01 -0.22 -0.04 2.15 1.88 1thaA1 MET 13 HB3 -0.03 0.00 0.09 -0.04 2.03 2.04 1thaA1 MET 13 HG2 -0.42 0.14 0.09 -0.04 2.63 2.40 1thaA1 MET 13 HG3 0.02 -0.07 0.01 -0.04 2.56 2.48 1thaA1 MET 13 HE3 -0.14 -0.00 -0.26 -0.04 2.10 1.66 1thaA1 VAL 14 H -0.18 0.56 0.37 -0.55 8.24 8.44 1thaA1 VAL 14 HA -0.08 0.32 0.97 -0.75 4.13 4.59 1thaA1 VAL 14 HB -0.11 -0.07 0.06 -0.04 2.12 1.96 1thaA1 VAL 14 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 1thaA1 VAL 14 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 1thaA1 LYS 15 H -0.07 0.57 0.35 -0.55 8.42 8.72 1thaA1 LYS 15 HA -0.08 0.35 1.02 -0.75 4.32 4.85 1thaA1 LYS 15 HB2 -0.06 -0.03 -0.09 -0.04 1.87 1.65 1thaA1 LYS 15 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.75 1thaA1 LYS 15 HG2 -0.03 -0.07 -0.14 -0.04 1.46 1.17 1thaA1 LYS 15 HG3 -0.04 0.15 -0.02 -0.04 1.46 1.51 1thaA1 LYS 15 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.53 1thaA1 LYS 15 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 1thaA1 LYS 15 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1thaA1 LYS 15 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1thaA1 VAL 16 H -0.09 0.76 0.42 -0.55 8.24 8.78 1thaA1 VAL 16 HA -0.08 0.25 1.18 -0.75 4.13 4.73 1thaA1 VAL 16 HB -0.16 0.04 0.17 -0.04 2.12 2.13 1thaA1 VAL 16 HG13 -0.21 -0.01 -0.07 -0.04 0.97 0.64 1thaA1 VAL 16 HG23 -0.12 -0.01 -0.18 -0.04 0.95 0.59 1thaA1 LEU 17 H -0.05 0.55 0.43 -0.55 8.37 8.75 1thaA1 LEU 17 HA -0.03 0.09 0.92 -0.75 4.35 4.57 1thaA1 LEU 17 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1thaA1 LEU 17 HB3 0.02 0.03 -0.07 -0.04 1.64 1.58 1thaA1 LEU 17 HG -0.01 -0.01 -0.24 -0.04 1.64 1.33 1thaA1 LEU 17 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1thaA1 LEU 17 HD23 -0.01 0.05 -0.18 -0.04 0.89 0.71 1thaA1 ASP 18 H 0.02 0.92 0.31 -0.55 8.40 9.10 1thaA1 ASP 18 HA 0.15 0.13 0.94 -0.75 4.63 5.09 1thaA1 ASP 18 HB2 -0.01 0.01 -0.12 -0.04 2.71 2.55 1thaA1 ASP 18 HB3 0.07 0.23 0.00 -0.04 2.70 2.97 1thaA1 ALA 19 H 0.26 0.76 0.31 -0.55 8.40 9.18 1thaA1 ALA 19 HA 0.11 0.11 0.55 -0.75 4.34 4.35 1thaA1 ALA 19 HB3 0.12 0.01 -0.03 -0.04 1.41 1.47 1thaA1 VAL 20 H 0.33 0.05 -0.10 -0.55 8.24 7.98 1thaA1 VAL 20 HA 0.11 0.16 0.75 -0.75 4.13 4.40 1thaA1 VAL 20 HB 0.42 -0.04 0.10 -0.04 2.12 2.56 1thaA1 VAL 20 HG13 0.13 0.02 -0.03 -0.04 0.97 1.05 1thaA1 VAL 20 HG23 0.06 -0.00 0.05 -0.04 0.95 1.02 1thaA1 ARG 21 H 0.18 -0.03 -0.12 -0.55 8.46 7.93 1thaA1 ARG 21 HA 0.08 0.25 0.87 -0.75 4.34 4.79 1thaA1 ARG 21 HB2 0.12 -0.10 -0.03 -0.04 1.90 1.85 1thaA1 ARG 21 HB3 0.07 0.06 -0.31 -0.04 1.80 1.58 1thaA1 ARG 21 HG2 0.06 0.04 -0.03 -0.04 1.67 1.69 1thaA1 ARG 21 HG3 0.08 0.06 -0.04 -0.04 1.67 1.73 1thaA1 ARG 21 HD2 0.08 0.06 -0.05 -0.04 3.22 3.26 1thaA1 ARG 21 HD3 0.18 -0.11 -0.10 -0.04 3.22 3.14 1thaA1 GLY 22 H 0.09 0.18 -0.05 -0.55 8.43 8.11 1thaA1 GLY 22 HA2 0.05 0.04 0.34 -0.51 4.01 3.94 1thaA1 GLY 22 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 1thaA1 SER 23 H 0.05 0.24 0.16 -0.55 8.46 8.37 1thaA1 SER 23 HA 0.02 0.12 0.53 -0.75 4.49 4.40 1thaA1 SER 23 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 1thaA1 SER 23 HB3 0.04 0.15 -0.23 -0.04 3.93 3.84 1thaA1 PRO 24 HA -0.02 0.08 0.58 -0.51 4.44 4.56 1thaA1 PRO 24 HB2 -0.01 0.03 -0.28 -0.04 2.28 1.98 1thaA1 PRO 24 HB3 -0.02 0.09 -0.48 -0.04 2.02 1.56 1thaA1 PRO 24 HG2 0.00 0.15 0.11 -0.04 2.03 2.26 1thaA1 PRO 24 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1thaA1 PRO 24 HD2 0.01 0.12 0.20 -0.04 3.68 3.98 1thaA1 PRO 24 HD3 0.01 0.14 0.21 -0.04 3.65 3.98 1thaA1 ALA 25 H -0.10 0.69 0.18 -0.55 8.40 8.63 1thaA1 ALA 25 HA -0.08 0.10 0.60 -0.75 4.34 4.22 1thaA1 ALA 25 HB3 -0.63 -0.02 -0.17 -0.04 1.41 0.55 1thaA1 ILE 26 H 0.08 0.24 0.01 -0.55 8.25 8.03 1thaA1 ILE 26 HA -0.02 0.12 0.60 -0.75 4.18 4.12 1thaA1 ILE 26 HB 0.03 0.01 0.01 -0.04 1.89 1.91 1thaA1 ILE 26 HG12 -0.01 0.13 -0.22 -0.04 1.49 1.35 1thaA1 ILE 26 HG13 0.01 0.10 -0.28 -0.04 1.21 1.00 1thaA1 ILE 26 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1thaA1 ILE 26 HD13 0.01 0.00 0.07 -0.04 0.88 0.92 1thaA1 ASN 27 H -0.02 0.42 0.04 -0.55 8.53 8.43 1thaA1 ASN 27 HA -0.02 0.07 0.30 -0.75 4.76 4.36 1thaA1 ASN 27 HB2 0.01 0.06 -0.40 -0.04 2.88 2.51 1thaA1 ASN 27 HB3 0.01 -0.01 0.15 -0.04 2.79 2.89 1thaA1 ASN 27 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1thaA1 ASN 27 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.66 1thaA1 VAL 28 H -0.06 0.07 -0.18 -0.55 8.24 7.51 1thaA1 VAL 28 HA -0.02 0.18 0.63 -0.75 4.13 4.16 1thaA1 VAL 28 HB -0.17 -0.04 -0.03 -0.04 2.12 1.85 1thaA1 VAL 28 HG13 -0.15 0.03 -0.24 -0.04 0.97 0.58 1thaA1 VAL 28 HG23 -0.49 0.00 -0.27 -0.04 0.95 0.16 1thaA1 ALA 29 H -0.00 0.17 0.17 -0.55 8.40 8.19 1thaA1 ALA 29 HA -0.06 0.27 0.87 -0.75 4.34 4.66 1thaA1 ALA 29 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1thaA1 VAL 30 H -0.16 0.68 0.41 -0.55 8.24 8.62 1thaA1 VAL 30 HA -0.02 0.25 0.99 -0.75 4.13 4.60 1thaA1 VAL 30 HB -0.12 -0.02 -0.01 -0.04 2.12 1.92 1thaA1 VAL 30 HG13 -0.06 0.00 -0.27 -0.04 0.97 0.61 1thaA1 VAL 30 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.56 1thaA1 HIS 31 H 0.06 0.57 0.33 -0.55 8.41 8.82 1thaA1 HIS 31 HA -0.17 0.20 1.05 -0.75 4.63 4.96 1thaA1 HIS 31 HB2 0.02 -0.04 0.15 -0.04 3.26 3.34 1thaA1 HIS 31 HB3 -0.41 0.04 -0.07 -0.04 3.20 2.71 1thaA1 HIS 31 HD2 -0.03 -0.01 -0.17 -0.04 6.97 6.71 1thaA1 HIS 31 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 1thaA1 VAL 32 H -0.21 0.85 0.43 -0.55 8.24 8.77 1thaA1 VAL 32 HA -0.00 0.32 1.10 -0.75 4.13 4.79 1thaA1 VAL 32 HB 0.13 -0.04 0.07 -0.04 2.12 2.25 1thaA1 VAL 32 HG13 0.15 0.01 -0.16 -0.04 0.97 0.93 1thaA1 VAL 32 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 1thaA1 PHE 33 H 0.19 0.61 0.40 -0.55 8.34 8.99 1thaA1 PHE 33 HA 0.22 0.23 1.04 -0.75 4.62 5.35 1thaA1 PHE 33 HB2 -0.15 -0.05 -0.06 -0.04 3.15 2.84 1thaA1 PHE 33 HB3 0.37 0.01 -0.20 -0.04 3.06 3.20 1thaA1 PHE 33 HD2 -0.03 0.07 -0.33 -0.04 7.28 6.96 1thaA1 PHE 33 HE2 -0.05 0.01 -0.12 -0.04 7.38 7.18 1thaA1 PHE 33 HZ -0.11 -0.01 -0.10 -0.04 7.32 7.05 1thaA1 ARG 34 H 0.36 0.62 0.28 -0.55 8.46 9.17 1thaA1 ARG 34 HA -0.31 0.28 0.88 -0.75 4.34 4.43 1thaA1 ARG 34 HB2 -0.57 -0.02 -0.09 -0.04 1.90 1.18 1thaA1 ARG 34 HB3 0.00 0.00 0.04 -0.04 1.80 1.81 1thaA1 ARG 34 HG2 -0.30 0.09 -0.09 -0.04 1.67 1.33 1thaA1 ARG 34 HG3 -1.05 -0.01 0.02 -0.04 1.67 0.59 1thaA1 ARG 34 HD2 -0.16 0.00 -0.07 -0.04 3.22 2.95 1thaA1 ARG 34 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 1thaA1 LYS 35 H -0.33 0.52 0.32 -0.55 8.42 8.37 1thaA1 LYS 35 HA -0.91 0.04 0.51 -0.75 4.32 3.21 1thaA1 LYS 35 HB2 -1.37 -0.03 0.03 -0.04 1.87 0.46 1thaA1 LYS 35 HB3 -0.49 -0.08 0.20 -0.04 1.79 1.37 1thaA1 LYS 35 HG2 -0.42 -0.02 -0.06 -0.04 1.46 0.92 1thaA1 LYS 35 HG3 -0.50 0.15 -0.13 -0.04 1.46 0.94 1thaA1 LYS 35 HD2 -0.55 0.04 -0.16 -0.04 1.69 0.98 1thaA1 LYS 35 HD3 -1.48 -0.04 -0.26 -0.04 1.68 -0.14 1thaA1 LYS 35 HE2 -1.01 -0.03 -0.11 -0.04 2.99 1.80 1thaA1 LYS 35 HE3 -0.38 -0.01 -0.06 -0.04 2.99 2.49 1thaA1 ALA 36 H -0.30 1.11 0.48 -0.55 8.40 9.14 1thaA1 ALA 36 HA -0.12 0.19 0.65 -0.75 4.34 4.31 1thaA1 ALA 36 HB3 -0.07 -0.04 0.14 -0.04 1.41 1.40 1thaA1 ALA 37 H -0.08 0.18 0.19 -0.55 8.40 8.15 1thaA1 ALA 37 HA -0.09 0.15 0.50 -0.75 4.34 4.15 1thaA1 ALA 37 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 1thaA1 ASP 38 H -0.07 0.06 -0.14 -0.55 8.40 7.70 1thaA1 ASP 38 HA -0.06 0.17 0.47 -0.75 4.63 4.45 1thaA1 ASP 38 HB2 -0.05 0.06 0.09 -0.04 2.71 2.77 1thaA1 ASP 38 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 1thaA1 ASP 39 H -0.14 0.20 -1.25 -0.55 8.40 6.67 1thaA1 ASP 39 HA -0.26 0.12 0.23 -0.75 4.63 3.96 1thaA1 ASP 39 HB2 -0.12 0.03 -0.20 -0.04 2.71 2.37 1thaA1 ASP 39 HB3 -0.11 0.37 -0.51 -0.04 2.70 2.41 1thaA1 THR 40 H -0.20 -0.03 -0.10 -0.55 8.28 7.39 1thaA1 THR 40 HA -0.16 0.19 0.71 -0.75 4.39 4.37 1thaA1 THR 40 HB -0.07 -0.00 -0.21 -0.04 4.32 4.00 1thaA1 THR 40 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.91 1thaA1 TRP 41 H 0.07 0.17 0.08 -0.55 7.97 7.74 1thaA1 TRP 41 HA -0.03 0.17 0.62 -0.75 4.62 4.63 1thaA1 TRP 41 HB2 -0.21 -0.02 0.12 -0.04 3.23 3.09 1thaA1 TRP 41 HB3 -0.21 0.01 -0.16 -0.04 3.23 2.83 1thaA1 TRP 41 HD1 -0.13 0.01 -0.03 -0.04 7.22 7.02 1thaA1 TRP 41 HE1 -0.07 0.01 -0.10 -0.04 10.20 10.00 1thaA1 TRP 41 HE3 0.04 0.01 -0.53 -0.04 7.59 7.06 1thaA1 TRP 41 HZ2 -0.05 0.00 -0.15 -0.04 7.44 7.20 1thaA1 TRP 41 HZ3 -0.14 0.15 -0.36 -0.04 7.13 6.74 1thaA1 TRP 41 HH2 -0.09 0.01 -0.38 -0.04 7.19 6.69 1thaA1 GLU 42 H 0.23 0.70 0.32 -0.55 8.60 9.31 1thaA1 GLU 42 HA 0.24 0.16 0.79 -0.75 4.29 4.72 1thaA1 GLU 42 HB2 0.14 0.05 0.15 -0.04 2.09 2.38 1thaA1 GLU 42 HB3 0.14 0.13 -0.02 -0.04 1.99 2.21 1thaA1 GLU 42 HG2 0.07 0.03 -0.02 -0.04 2.34 2.38 1thaA1 GLU 42 HG3 0.05 -0.08 -0.13 -0.04 2.34 2.13 1thaA1 PRO 43 HA -0.15 0.06 0.44 -0.51 4.44 4.28 1thaA1 PRO 43 HB2 0.05 0.03 0.06 -0.04 2.28 2.38 1thaA1 PRO 43 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1thaA1 PRO 43 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1thaA1 PRO 43 HG3 0.27 0.04 0.08 -0.04 2.03 2.37 1thaA1 PRO 43 HD2 0.15 0.09 0.22 -0.04 3.68 4.10 1thaA1 PRO 43 HD3 0.26 0.20 0.28 -0.04 3.65 4.35 1thaA1 PHE 44 H 0.01 0.62 0.53 -0.55 8.34 8.94 1thaA1 PHE 44 HA 0.04 0.12 0.81 -0.75 4.62 4.83 1thaA1 PHE 44 HB2 0.12 -0.02 -0.10 -0.04 3.15 3.11 1thaA1 PHE 44 HB3 0.06 0.05 -0.21 -0.04 3.06 2.92 1thaA1 PHE 44 HD2 0.11 -0.01 -0.16 -0.04 7.28 7.17 1thaA1 PHE 44 HE2 0.11 0.02 -0.12 -0.04 7.38 7.34 1thaA1 PHE 44 HZ 0.27 -0.06 -0.27 -0.04 7.32 7.23 1thaA1 ALA 45 H -0.03 0.37 0.40 -0.55 8.40 8.60 1thaA1 ALA 45 HA -0.14 0.11 0.56 -0.75 4.34 4.13 1thaA1 ALA 45 HB3 -0.06 0.03 -0.07 -0.04 1.41 1.27 1thaA1 SER 46 H -0.12 0.33 0.27 -0.55 8.46 8.40 1thaA1 SER 46 HA -0.28 0.26 1.12 -0.75 4.49 4.83 1thaA1 SER 46 HB2 -0.13 -0.04 -0.04 -0.04 3.95 3.70 1thaA1 SER 46 HB3 -0.17 0.01 -0.08 -0.04 3.93 3.65 1thaA1 GLY 47 H -0.28 0.56 0.43 -0.55 8.43 8.60 1thaA1 GLY 47 HA2 -0.10 0.06 0.41 -0.51 4.01 3.86 1thaA1 GLY 47 HA3 -0.11 0.08 0.45 -0.51 4.01 3.93 1thaA1 LYS 48 H -0.07 0.24 0.19 -0.55 8.42 8.23 1thaA1 LYS 48 HA -0.07 0.34 0.93 -0.75 4.32 4.77 1thaA1 LYS 48 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 1thaA1 LYS 48 HB3 -0.04 0.05 -0.10 -0.04 1.79 1.66 1thaA1 LYS 48 HG2 -0.04 0.03 -0.42 -0.04 1.46 1.00 1thaA1 LYS 48 HG3 -0.06 -0.04 -0.40 -0.04 1.46 0.92 1thaA1 LYS 48 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 1thaA1 LYS 48 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.56 1thaA1 LYS 48 HE2 -0.00 0.04 -0.12 -0.04 2.99 2.87 1thaA1 LYS 48 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1thaA1 THR 49 H -0.07 0.41 0.16 -0.55 8.28 8.24 1thaA1 THR 49 HA -0.07 0.18 0.43 -0.75 4.39 4.18 1thaA1 THR 49 HB -0.08 -0.09 -0.07 -0.04 4.32 4.04 1thaA1 THR 49 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.97 1thaA1 SER 50 H -0.04 0.57 0.33 -0.55 8.46 8.78 1thaA1 SER 50 HA -0.01 0.18 0.64 -0.75 4.49 4.54 1thaA1 SER 50 HB2 0.01 -0.00 0.24 -0.04 3.95 4.15 1thaA1 SER 50 HB3 0.01 0.21 0.25 -0.04 3.93 4.35 1thaA1 GLU 51 H -0.00 0.20 0.22 -0.55 8.60 8.47 1thaA1 GLU 51 HA -0.00 0.10 0.43 -0.75 4.29 4.07 1thaA1 GLU 51 HB2 0.00 -0.06 0.20 -0.04 2.09 2.19 1thaA1 GLU 51 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 1thaA1 GLU 51 HG2 0.00 0.01 0.05 -0.04 2.34 2.37 1thaA1 GLU 51 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 1thaA1 SER 52 H 0.00 -0.03 -0.24 -0.55 8.46 7.66 1thaA1 SER 52 HA 0.00 0.27 0.79 -0.75 4.49 4.80 1thaA1 SER 52 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 1thaA1 SER 52 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1thaA1 GLY 53 H -0.02 0.55 -0.54 -0.55 8.43 7.87 1thaA1 GLY 53 HA2 -0.06 0.29 0.27 -0.51 4.01 3.99 1thaA1 GLY 53 HA3 -0.05 0.11 0.40 -0.51 4.01 3.96 1thaA1 GLU 54 H -0.03 -0.09 -0.20 -0.55 8.60 7.72 1thaA1 GLU 54 HA -0.13 0.45 1.25 -0.75 4.29 5.11 1thaA1 GLU 54 HB2 0.02 -0.13 -0.00 -0.04 2.09 1.93 1thaA1 GLU 54 HB3 -0.28 0.03 -0.04 -0.04 1.99 1.67 1thaA1 GLU 54 HG2 -0.05 0.06 -0.06 -0.04 2.34 2.25 1thaA1 GLU 54 HG3 -0.01 0.12 -0.32 -0.04 2.34 2.09 1thaA1 LEU 55 H -0.26 0.66 0.31 -0.55 8.37 8.53 1thaA1 LEU 55 HA -0.13 0.13 0.81 -0.75 4.35 4.41 1thaA1 LEU 55 HB2 -0.11 -0.01 -0.26 -0.04 1.64 1.22 1thaA1 LEU 55 HB3 -0.13 -0.03 0.07 -0.04 1.64 1.50 1thaA1 LEU 55 HG -0.10 -0.00 -0.32 -0.04 1.64 1.18 1thaA1 LEU 55 HD13 -0.07 0.03 0.02 -0.04 0.93 0.88 1thaA1 LEU 55 HD23 -0.10 -0.01 -0.31 -0.04 0.89 0.42 1thaA1 HIS 56 H -0.08 0.24 0.16 -0.55 8.41 8.18 1thaA1 HIS 56 HA -0.04 0.17 0.86 -0.75 4.63 4.87 1thaA1 HIS 56 HB2 -0.03 0.02 -0.04 -0.04 3.26 3.17 1thaA1 HIS 56 HB3 -0.03 0.01 0.05 -0.04 3.20 3.18 1thaA1 HIS 56 HD2 -0.03 -0.00 -0.10 -0.04 6.97 6.80 1thaA1 HIS 56 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 1thaA1 GLY 57 H 0.07 0.17 0.18 -0.55 8.43 8.30 1thaA1 GLY 57 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 1thaA1 GLY 57 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 1thaA1 LEU 58 H -0.04 0.10 -0.13 -0.55 8.37 7.75 1thaA1 LEU 58 HA -0.06 0.10 0.43 -0.75 4.35 4.06 1thaA1 LEU 58 HB2 -0.08 0.03 0.04 -0.04 1.64 1.59 1thaA1 LEU 58 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.46 1thaA1 LEU 58 HG -0.07 -0.04 -0.27 -0.04 1.64 1.21 1thaA1 LEU 58 HD13 -0.07 0.01 -0.26 -0.04 0.93 0.57 1thaA1 LEU 58 HD23 -0.08 0.00 -0.25 -0.04 0.89 0.52 1thaA1 THR 59 H -0.06 0.07 -0.04 -0.55 8.28 7.70 1thaA1 THR 59 HA -0.07 0.20 0.66 -0.75 4.39 4.43 1thaA1 THR 59 HB 0.12 0.05 -0.40 -0.04 4.32 4.05 1thaA1 THR 59 HG23 -0.30 -0.00 -0.22 -0.04 1.22 0.65 1thaA1 THR 60 H 0.05 0.16 0.15 -0.55 8.28 8.09 1thaA1 THR 60 HA 0.03 0.26 0.94 -0.75 4.39 4.87 1thaA1 THR 60 HB 0.03 -0.00 0.15 -0.04 4.32 4.46 1thaA1 THR 60 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.12 1thaA1 GLU 61 H 0.07 0.20 0.17 -0.55 8.60 8.49 1thaA1 GLU 61 HA 0.17 0.16 0.40 -0.75 4.29 4.27 1thaA1 GLU 61 HB2 0.09 0.06 0.12 -0.04 2.09 2.32 1thaA1 GLU 61 HB3 0.07 -0.05 0.14 -0.04 1.99 2.10 1thaA1 GLU 61 HG2 0.07 -0.01 -0.26 -0.04 2.34 2.11 1thaA1 GLU 61 HG3 0.11 0.06 0.04 -0.04 2.34 2.51 1thaA1 GLU 62 H 0.08 0.01 -0.17 -0.55 8.60 7.98 1thaA1 GLU 62 HA 0.08 0.14 0.35 -0.75 4.29 4.11 1thaA1 GLU 62 HB2 0.05 -0.06 0.04 -0.04 2.09 2.09 1thaA1 GLU 62 HB3 0.05 0.06 -0.00 -0.04 1.99 2.06 1thaA1 GLU 62 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 1thaA1 GLU 62 HG3 0.05 0.05 0.00 -0.04 2.34 2.40 1thaA1 GLN 63 H 0.12 -0.04 -0.25 -0.55 8.47 7.75 1thaA1 GLN 63 HA 0.14 0.11 0.45 -0.75 4.36 4.31 1thaA1 GLN 63 HB2 0.04 0.00 0.09 -0.04 2.15 2.24 1thaA1 GLN 63 HB3 0.11 -0.20 0.12 -0.04 2.02 2.01 1thaA1 GLN 63 HG2 0.31 0.04 -0.30 -0.04 2.40 2.41 1thaA1 GLN 63 HG3 0.11 0.02 0.10 -0.04 2.39 2.57 1thaA1 GLN 63 HE21 -0.64 0.16 0.09 -0.04 6.97 6.54 1thaA1 GLN 63 HE22 -0.65 -0.04 0.04 -0.04 7.69 7.01 1thaA1 PHE 64 H 0.31 0.31 -0.34 -0.55 8.34 8.07 1thaA1 PHE 64 HA 0.22 0.07 0.42 -0.75 4.62 4.57 1thaA1 PHE 64 HB2 0.14 -0.07 -0.02 -0.04 3.15 3.16 1thaA1 PHE 64 HB3 0.07 0.05 0.16 -0.04 3.06 3.30 1thaA1 PHE 64 HD2 -0.16 0.02 -0.07 -0.04 7.28 7.03 1thaA1 PHE 64 HE2 -0.83 0.03 -0.11 -0.04 7.38 6.43 1thaA1 PHE 64 HZ -0.49 -0.05 -0.13 -0.04 7.32 6.61 1thaA1 VAL 65 H 0.21 0.28 0.01 -0.55 8.24 8.19 1thaA1 VAL 65 HA -0.01 0.10 0.42 -0.75 4.13 3.88 1thaA1 VAL 65 HB 0.03 -0.10 0.09 -0.04 2.12 2.10 1thaA1 VAL 65 HG13 0.08 0.01 -0.05 -0.04 0.97 0.96 1thaA1 VAL 65 HG23 0.09 0.05 -0.10 -0.04 0.95 0.95 1thaA1 GLU 66 H -0.02 0.06 0.12 -0.55 8.60 8.21 1thaA1 GLU 66 HA -0.08 0.25 0.29 -0.75 4.29 4.00 1thaA1 GLU 66 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 1thaA1 GLU 66 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.97 1thaA1 GLU 66 HG2 -0.03 -0.04 -0.11 -0.04 2.34 2.12 1thaA1 GLU 66 HG3 -0.02 -0.03 -0.16 -0.04 2.34 2.09 1thaA1 GLY 67 H -0.01 0.43 0.36 -0.55 8.43 8.66 1thaA1 GLY 67 HA2 -0.12 0.02 0.34 -0.51 4.01 3.75 1thaA1 GLY 67 HA3 -0.22 0.13 0.51 -0.51 4.01 3.93 1thaA1 ILE 68 H -0.31 0.23 0.24 -0.55 8.25 7.87 1thaA1 ILE 68 HA -0.11 0.22 0.95 -0.75 4.18 4.49 1thaA1 ILE 68 HB -0.20 -0.05 0.13 -0.04 1.89 1.73 1thaA1 ILE 68 HG12 -0.06 0.04 -0.14 -0.04 1.49 1.29 1thaA1 ILE 68 HG13 -0.13 -0.04 -0.09 -0.04 1.21 0.91 1thaA1 ILE 68 HG23 0.16 0.01 -0.14 -0.04 0.93 0.92 1thaA1 ILE 68 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 1thaA1 TYR 69 H -0.23 0.63 0.35 -0.55 8.29 8.49 1thaA1 TYR 69 HA 0.06 0.33 1.05 -0.75 4.56 5.24 1thaA1 TYR 69 HB2 -1.01 -0.02 -0.00 -0.04 3.06 1.99 1thaA1 TYR 69 HB3 -0.25 -0.00 -0.02 -0.04 2.98 2.66 1thaA1 TYR 69 HD2 -0.45 0.01 -0.22 -0.04 7.15 6.45 1thaA1 TYR 69 HE2 -0.99 0.07 -0.18 -0.04 6.85 5.70 1thaA1 LYS 70 H 0.07 0.60 0.31 -0.55 8.42 8.85 1thaA1 LYS 70 HA -0.10 0.30 1.08 -0.75 4.32 4.84 1thaA1 LYS 70 HB2 -1.35 -0.00 -0.12 -0.04 1.87 0.36 1thaA1 LYS 70 HB3 -0.59 -0.07 0.03 -0.04 1.79 1.12 1thaA1 LYS 70 HG2 -0.20 -0.03 -0.51 -0.04 1.46 0.68 1thaA1 LYS 70 HG3 -0.23 0.05 -0.18 -0.04 1.46 1.06 1thaA1 LYS 70 HD2 -0.36 -0.03 -0.16 -0.04 1.69 1.10 1thaA1 LYS 70 HD3 -0.55 0.01 -0.14 -0.04 1.68 0.95 1thaA1 LYS 70 HE2 -2.08 -0.01 -0.14 -0.04 2.99 0.73 1thaA1 LYS 70 HE3 -0.95 -0.01 -0.14 -0.04 2.99 1.84 1thaA1 VAL 71 H 0.09 0.68 0.30 -0.55 8.24 8.76 1thaA1 VAL 71 HA 0.07 0.16 0.75 -0.75 4.13 4.34 1thaA1 VAL 71 HB 0.10 -0.03 0.13 -0.04 2.12 2.28 1thaA1 VAL 71 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 1thaA1 VAL 71 HG23 0.21 0.01 -0.15 -0.04 0.95 0.98 1thaA1 GLU 72 H 0.06 0.67 0.32 -0.55 8.60 9.11 1thaA1 GLU 72 HA -0.06 0.17 0.96 -0.75 4.29 4.61 1thaA1 GLU 72 HB2 0.12 0.11 0.21 -0.04 2.09 2.49 1thaA1 GLU 72 HB3 -0.08 -0.04 -0.20 -0.04 1.99 1.63 1thaA1 GLU 72 HG2 -0.49 -0.01 -0.09 -0.04 2.34 1.71 1thaA1 GLU 72 HG3 -0.18 0.00 -0.11 -0.04 2.34 2.01 1thaA1 ILE 73 H -0.03 0.75 0.36 -0.55 8.25 8.78 1thaA1 ILE 73 HA -0.02 0.26 0.90 -0.75 4.18 4.57 1thaA1 ILE 73 HB -0.09 -0.03 0.17 -0.04 1.89 1.90 1thaA1 ILE 73 HG12 -0.07 0.03 -0.19 -0.04 1.49 1.22 1thaA1 ILE 73 HG13 -0.04 -0.03 -0.43 -0.04 1.21 0.66 1thaA1 ILE 73 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 1thaA1 ILE 73 HD13 -0.09 -0.00 -0.17 -0.04 0.88 0.58 1thaA1 ASP 74 H 0.01 0.92 0.25 -0.55 8.40 9.04 1thaA1 ASP 74 HA 0.07 0.10 0.58 -0.75 4.63 4.62 1thaA1 ASP 74 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 1thaA1 ASP 74 HB3 0.05 -0.04 0.29 -0.04 2.70 2.96 1thaA1 THR 75 H 0.05 0.37 0.27 -0.55 8.28 8.42 1thaA1 THR 75 HA -0.03 0.07 0.30 -0.75 4.39 3.97 1thaA1 THR 75 HB 0.26 0.03 -0.05 -0.04 4.32 4.51 1thaA1 THR 75 HG23 -0.09 0.03 -0.06 -0.04 1.22 1.05 1thaA1 LYS 76 H 0.14 0.20 -0.16 -0.55 8.42 8.05 1thaA1 LYS 76 HA 0.25 0.09 0.35 -0.75 4.32 4.26 1thaA1 LYS 76 HB2 0.10 0.22 0.16 -0.04 1.87 2.30 1thaA1 LYS 76 HB3 0.09 -0.07 0.08 -0.04 1.79 1.85 1thaA1 LYS 76 HG2 0.08 -0.05 -0.26 -0.04 1.46 1.19 1thaA1 LYS 76 HG3 0.11 -0.01 0.07 -0.04 1.46 1.59 1thaA1 LYS 76 HD2 0.03 0.11 -0.01 -0.04 1.69 1.77 1thaA1 LYS 76 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1thaA1 LYS 76 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1thaA1 LYS 76 HE3 0.00 0.08 -0.05 -0.04 2.99 2.99 1thaA1 SER 77 H 0.09 0.13 -0.18 -0.55 8.46 7.94 1thaA1 SER 77 HA 0.06 0.09 0.47 -0.75 4.49 4.36 1thaA1 SER 77 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 1thaA1 SER 77 HB3 0.04 0.04 0.00 -0.04 3.93 3.96 1thaA1 TYR 78 H 0.11 0.24 -0.24 -0.55 8.29 7.85 1thaA1 TYR 78 HA -0.15 0.11 0.48 -0.75 4.56 4.24 1thaA1 TYR 78 HB2 -0.22 0.00 0.07 -0.04 3.06 2.87 1thaA1 TYR 78 HB3 -0.40 0.17 0.16 -0.04 2.98 2.87 1thaA1 TYR 78 HD2 -1.13 0.06 -0.13 -0.04 7.15 5.90 1thaA1 TYR 78 HE2 -0.74 -0.01 -0.06 -0.04 6.85 6.00 1thaA1 TRP 79 H 0.05 0.42 -0.04 -0.55 7.97 7.85 1thaA1 TRP 79 HA -0.07 -0.00 0.41 -0.75 4.62 4.21 1thaA1 TRP 79 HB2 0.07 0.13 0.04 -0.04 3.23 3.43 1thaA1 TRP 79 HB3 0.05 -0.08 -0.14 -0.04 3.23 3.03 1thaA1 TRP 79 HD1 0.13 0.07 -0.13 -0.04 7.22 7.25 1thaA1 TRP 79 HE1 0.14 -0.00 -0.17 -0.04 10.20 10.13 1thaA1 TRP 79 HE3 0.02 0.02 -0.02 -0.04 7.59 7.57 1thaA1 TRP 79 HZ2 0.15 -0.05 -0.54 -0.04 7.44 6.96 1thaA1 TRP 79 HZ3 0.09 0.02 -0.04 -0.04 7.13 7.16 1thaA1 TRP 79 HH2 0.16 -0.14 -0.01 -0.04 7.19 7.16 1thaA1 LYS 80 H 0.16 0.39 -0.16 -0.55 8.42 8.26 1thaA1 LYS 80 HA 0.10 0.33 0.42 -0.75 4.32 4.42 1thaA1 LYS 80 HB2 0.05 0.03 0.10 -0.04 1.87 2.01 1thaA1 LYS 80 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 1thaA1 LYS 80 HG2 0.11 0.28 0.20 -0.04 1.46 2.02 1thaA1 LYS 80 HG3 0.06 -0.11 0.01 -0.04 1.46 1.39 1thaA1 LYS 80 HD2 0.08 0.12 0.11 -0.04 1.69 1.96 1thaA1 LYS 80 HD3 0.06 -0.04 0.04 -0.04 1.68 1.69 1thaA1 LYS 80 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.94 1thaA1 LYS 80 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.94 1thaA1 ALA 81 H -0.03 0.36 -0.25 -0.55 8.40 7.94 1thaA1 ALA 81 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1thaA1 ALA 81 HB3 -0.10 0.03 0.13 -0.04 1.41 1.43 1thaA1 LEU 82 H -0.08 0.29 -0.36 -0.55 8.37 7.66 1thaA1 LEU 82 HA -0.06 0.09 0.59 -0.75 4.35 4.21 1thaA1 LEU 82 HB2 0.14 -0.01 0.03 -0.04 1.64 1.77 1thaA1 LEU 82 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 1thaA1 LEU 82 HG -0.41 0.06 0.01 -0.04 1.64 1.26 1thaA1 LEU 82 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.91 1thaA1 LEU 82 HD23 -0.40 -0.02 -0.06 -0.04 0.89 0.37 1thaA1 GLY 83 H 0.05 0.50 -0.18 -0.55 8.43 8.25 1thaA1 GLY 83 HA2 0.04 0.03 0.27 -0.51 4.01 3.83 1thaA1 GLY 83 HA3 0.04 0.09 0.72 -0.51 4.01 4.35 1thaA1 ILE 84 H 0.14 0.38 0.01 -0.55 8.25 8.23 1thaA1 ILE 84 HA 0.07 0.08 0.68 -0.75 4.18 4.26 1thaA1 ILE 84 HB 0.31 0.03 -0.01 -0.04 1.89 2.18 1thaA1 ILE 84 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.39 1thaA1 ILE 84 HG13 0.10 0.06 -0.36 -0.04 1.21 0.96 1thaA1 ILE 84 HG23 -0.09 -0.03 -0.23 -0.04 0.93 0.53 1thaA1 ILE 84 HD13 0.23 -0.01 -0.07 -0.04 0.88 0.98 1thaA1 SER 85 H 0.06 0.19 0.06 -0.55 8.46 8.22 1thaA1 SER 85 HA 0.06 0.14 0.62 -0.75 4.49 4.57 1thaA1 SER 85 HB2 0.05 0.03 -0.02 -0.04 3.95 3.96 1thaA1 SER 85 HB3 0.06 -0.05 0.20 -0.04 3.93 4.09 1thaA1 PRO 86 HA -0.22 0.09 0.64 -0.51 4.44 4.44 1thaA1 PRO 86 HB2 0.04 0.02 0.08 -0.04 2.28 2.38 1thaA1 PRO 86 HB3 -0.12 -0.08 -0.00 -0.04 2.02 1.78 1thaA1 PRO 86 HG2 0.10 0.14 -0.07 -0.04 2.03 2.17 1thaA1 PRO 86 HG3 0.32 0.00 0.06 -0.04 2.03 2.38 1thaA1 PRO 86 HD2 0.08 0.10 0.17 -0.04 3.68 3.98 1thaA1 PRO 86 HD3 0.19 0.27 -0.05 -0.04 3.65 4.01 1thaA1 PHE 87 H -0.38 0.44 0.29 -0.55 8.34 8.13 1thaA1 PHE 87 HA -0.39 0.10 0.55 -0.75 4.62 4.12 1thaA1 PHE 87 HB2 -1.42 -0.02 0.16 -0.04 3.15 1.83 1thaA1 PHE 87 HB3 -0.74 -0.06 0.25 -0.04 3.06 2.48 1thaA1 PHE 87 HD2 -0.92 -0.01 -0.03 -0.04 7.28 6.28 1thaA1 PHE 87 HE2 -0.12 -0.02 -0.00 -0.04 7.38 7.20 1thaA1 PHE 87 HZ -0.07 -0.01 0.00 -0.04 7.32 7.20 1thaA1 HIS 88 H 0.05 0.08 0.06 -0.55 8.41 8.05 1thaA1 HIS 88 HA -0.19 0.13 0.55 -0.75 4.63 4.37 1thaA1 HIS 88 HB2 0.13 -0.04 -0.10 -0.04 3.26 3.21 1thaA1 HIS 88 HB3 0.05 0.02 0.06 -0.04 3.20 3.29 1thaA1 HIS 88 HD2 0.24 0.01 0.01 -0.04 6.97 7.19 1thaA1 HIS 88 HE1 0.09 0.13 -0.39 -0.04 7.75 7.53 1thaA1 GLU 89 H -0.10 0.13 0.20 -0.55 8.60 8.28 1thaA1 GLU 89 HA -0.03 0.16 0.47 -0.75 4.29 4.15 1thaA1 GLU 89 HB2 -0.28 -0.02 0.10 -0.04 2.09 1.85 1thaA1 GLU 89 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1thaA1 GLU 89 HG2 -0.15 0.04 0.05 -0.04 2.34 2.24 1thaA1 GLU 89 HG3 -0.09 -0.01 0.02 -0.04 2.34 2.23 1thaA1 HIS 90 H -0.16 0.32 0.13 -0.55 8.41 8.16 1thaA1 HIS 90 HA 0.01 -0.14 0.46 -0.75 4.63 4.20 1thaA1 HIS 90 HB2 -0.02 0.13 0.10 -0.04 3.26 3.42 1thaA1 HIS 90 HB3 -0.00 0.15 0.03 -0.04 3.20 3.33 1thaA1 HIS 90 HD2 -0.04 -0.04 -0.63 -0.04 6.97 6.21 1thaA1 HIS 90 HE1 -0.05 0.03 -0.10 -0.04 7.75 7.59 1thaA1 ALA 91 H 0.00 0.48 0.33 -0.55 8.40 8.66 1thaA1 ALA 91 HA -0.29 0.16 0.82 -0.75 4.34 4.27 1thaA1 ALA 91 HB3 -0.68 0.01 0.04 -0.04 1.41 0.74 1thaA1 GLU 92 H 0.09 0.22 0.13 -0.55 8.60 8.50 1thaA1 GLU 92 HA 0.01 0.36 0.97 -0.75 4.29 4.88 1thaA1 GLU 92 HB2 0.17 -0.06 -0.10 -0.04 2.09 2.06 1thaA1 GLU 92 HB3 0.11 -0.02 0.12 -0.04 1.99 2.15 1thaA1 GLU 92 HG2 -0.01 -0.00 -0.20 -0.04 2.34 2.08 1thaA1 GLU 92 HG3 -0.12 0.01 -0.13 -0.04 2.34 2.06 1thaA1 VAL 93 H 0.05 0.64 0.30 -0.55 8.24 8.68 1thaA1 VAL 93 HA 0.11 0.14 0.78 -0.75 4.13 4.40 1thaA1 VAL 93 HB 0.10 -0.04 0.15 -0.04 2.12 2.28 1thaA1 VAL 93 HG13 0.08 0.00 -0.18 -0.04 0.97 0.83 1thaA1 VAL 93 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 1thaA1 VAL 94 H 0.16 0.24 0.10 -0.55 8.24 8.18 1thaA1 VAL 94 HA 0.13 0.37 1.04 -0.75 4.13 4.92 1thaA1 VAL 94 HB 0.12 -0.03 0.09 -0.04 2.12 2.26 1thaA1 VAL 94 HG13 0.22 0.02 -0.09 -0.04 0.97 1.08 1thaA1 VAL 94 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1thaA1 PHE 95 H -0.04 0.61 0.33 -0.55 8.34 8.69 1thaA1 PHE 95 HA 0.07 0.11 0.70 -0.75 4.62 4.74 1thaA1 PHE 95 HB2 0.05 0.06 0.01 -0.04 3.15 3.24 1thaA1 PHE 95 HB3 0.06 0.03 -0.23 -0.04 3.06 2.89 1thaA1 PHE 95 HD2 -0.04 0.08 -0.44 -0.04 7.28 6.84 1thaA1 PHE 95 HE2 -0.39 -0.01 -0.20 -0.04 7.38 6.74 1thaA1 PHE 95 HZ -0.14 0.00 -0.16 -0.04 7.32 6.98 1thaA1 THR 96 H 0.19 0.15 0.18 -0.55 8.28 8.25 1thaA1 THR 96 HA -0.03 0.20 0.92 -0.75 4.39 4.73 1thaA1 THR 96 HB 0.08 -0.03 0.08 -0.04 4.32 4.41 1thaA1 THR 96 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1thaA1 ALA 97 H -0.04 0.67 0.38 -0.55 8.40 8.87 1thaA1 ALA 97 HA 0.06 0.16 0.99 -0.75 4.34 4.79 1thaA1 ALA 97 HB3 -0.48 0.03 -0.09 -0.04 1.41 0.83 1thaA1 ASN 98 H 0.16 0.17 0.12 -0.55 8.53 8.43 1thaA1 ASN 98 HA 0.08 0.20 0.31 -0.75 4.76 4.59 1thaA1 ASN 98 HB2 -0.14 0.02 -0.15 -0.04 2.88 2.58 1thaA1 ASN 98 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.68 1thaA1 ASN 98 HD21 -1.72 -0.02 -0.12 -0.04 7.03 5.13 1thaA1 ASN 98 HD22 -0.91 0.14 -0.46 -0.04 7.74 6.46 1thaA1 ASP 99 H 0.06 0.06 -0.41 -0.55 8.40 7.56 1thaA1 ASP 99 HA 0.01 0.18 0.53 -0.75 4.63 4.59 1thaA1 ASP 99 HB2 0.01 0.01 0.09 -0.04 2.71 2.79 1thaA1 ASP 99 HB3 0.01 0.04 -0.05 -0.04 2.70 2.66 1thaA1 SER 100 H 0.04 0.22 -0.45 -0.55 8.46 7.72 1thaA1 SER 100 HA 0.02 0.12 0.61 -0.75 4.49 4.48 1thaA1 SER 100 HB2 0.02 0.00 0.14 -0.04 3.95 4.07 1thaA1 SER 100 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 1thaA1 GLY 101 H 0.02 0.17 -0.19 -0.55 8.43 7.87 1thaA1 GLY 101 HA2 0.02 0.05 0.31 -0.51 4.01 3.87 1thaA1 GLY 101 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 1thaA1 PRO 102 HA 0.06 0.03 0.57 -0.51 4.44 4.58 1thaA1 PRO 102 HB2 0.05 0.01 0.01 -0.04 2.28 2.32 1thaA1 PRO 102 HB3 0.07 0.07 0.09 -0.04 2.02 2.21 1thaA1 PRO 102 HG2 0.03 0.02 0.09 -0.04 2.03 2.14 1thaA1 PRO 102 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 1thaA1 PRO 102 HD2 0.02 0.11 0.21 -0.04 3.68 3.99 1thaA1 PRO 102 HD3 0.02 0.08 0.21 -0.04 3.65 3.92 1thaA1 ARG 103 H 0.18 0.12 0.27 -0.55 8.46 8.47 1thaA1 ARG 103 HA -0.02 0.23 1.04 -0.75 4.34 4.84 1thaA1 ARG 103 HB2 -0.38 -0.11 -0.04 -0.04 1.90 1.33 1thaA1 ARG 103 HB3 -0.26 0.14 0.16 -0.04 1.80 1.80 1thaA1 ARG 103 HG2 0.03 0.06 -0.32 -0.04 1.67 1.40 1thaA1 ARG 103 HG3 -0.03 -0.09 -0.10 -0.04 1.67 1.41 1thaA1 ARG 103 HD2 -0.08 -0.04 -0.24 -0.04 3.22 2.82 1thaA1 ARG 103 HD3 -0.03 0.13 -0.13 -0.04 3.22 3.15 1thaA1 ARG 104 H -0.16 0.64 0.40 -0.55 8.46 8.79 1thaA1 ARG 104 HA 0.09 0.27 0.96 -0.75 4.34 4.90 1thaA1 ARG 104 HB2 -0.06 -0.13 0.03 -0.04 1.90 1.70 1thaA1 ARG 104 HB3 -0.00 0.12 -0.02 -0.04 1.80 1.86 1thaA1 ARG 104 HG2 0.05 0.04 -0.13 -0.04 1.67 1.59 1thaA1 ARG 104 HG3 -0.00 -0.04 -0.16 -0.04 1.67 1.42 1thaA1 ARG 104 HD2 -0.01 -0.07 -0.16 -0.04 3.22 2.94 1thaA1 ARG 104 HD3 0.01 0.13 -0.10 -0.04 3.22 3.22 1thaA1 TYR 105 H 0.18 0.65 0.30 -0.55 8.29 8.87 1thaA1 TYR 105 HA -0.03 0.23 0.89 -0.75 4.56 4.89 1thaA1 TYR 105 HB2 0.05 0.04 0.22 -0.04 3.06 3.32 1thaA1 TYR 105 HB3 -0.10 -0.04 -0.04 -0.04 2.98 2.75 1thaA1 TYR 105 HD2 0.10 0.12 -0.06 -0.04 7.15 7.27 1thaA1 TYR 105 HE2 0.11 0.01 -0.03 -0.04 6.85 6.90 1thaA1 THR 106 H -0.01 0.53 0.33 -0.55 8.28 8.58 1thaA1 THR 106 HA -0.02 0.25 0.93 -0.75 4.39 4.80 1thaA1 THR 106 HB -0.03 0.00 -0.01 -0.04 4.32 4.24 1thaA1 THR 106 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.03 1thaA1 ILE 107 H -0.05 0.64 0.28 -0.55 8.25 8.57 1thaA1 ILE 107 HA -0.07 0.25 1.00 -0.75 4.18 4.61 1thaA1 ILE 107 HB -0.05 -0.00 0.13 -0.04 1.89 1.93 1thaA1 ILE 107 HG12 -0.18 -0.03 -0.09 -0.04 1.49 1.16 1thaA1 ILE 107 HG13 -0.18 0.06 -0.02 -0.04 1.21 1.03 1thaA1 ILE 107 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.69 1thaA1 ILE 107 HD13 -0.24 -0.03 -0.24 -0.04 0.88 0.33 1thaA1 ALA 108 H -0.03 0.58 0.34 -0.55 8.40 8.74 1thaA1 ALA 108 HA -0.04 0.28 1.01 -0.75 4.34 4.84 1thaA1 ALA 108 HB3 -0.02 -0.02 -0.03 -0.04 1.41 1.30 1thaA1 ALA 109 H -0.03 0.61 0.46 -0.55 8.40 8.89 1thaA1 ALA 109 HA 0.03 0.38 1.07 -0.75 4.34 5.07 1thaA1 ALA 109 HB3 -0.04 -0.02 -0.00 -0.04 1.41 1.31 1thaA1 LEU 110 H 0.08 0.61 0.37 -0.55 8.37 8.88 1thaA1 LEU 110 HA 0.05 0.11 0.76 -0.75 4.35 4.52 1thaA1 LEU 110 HB2 0.04 0.03 -0.06 -0.04 1.64 1.61 1thaA1 LEU 110 HB3 0.07 -0.06 0.16 -0.04 1.64 1.76 1thaA1 LEU 110 HG 0.09 -0.02 -0.30 -0.04 1.64 1.37 1thaA1 LEU 110 HD13 0.06 0.02 -0.14 -0.04 0.93 0.83 1thaA1 LEU 110 HD23 0.04 0.01 -0.09 -0.04 0.89 0.81 1thaA1 LEU 111 H 0.12 0.54 0.34 -0.55 8.37 8.81 1thaA1 LEU 111 HA 0.26 0.22 1.10 -0.75 4.35 5.18 1thaA1 LEU 111 HB2 0.22 -0.04 0.14 -0.04 1.64 1.92 1thaA1 LEU 111 HB3 0.52 0.07 -0.00 -0.04 1.64 2.19 1thaA1 LEU 111 HG -0.03 0.01 -0.11 -0.04 1.64 1.48 1thaA1 LEU 111 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.47 1thaA1 LEU 111 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 1thaA1 SER 112 H 0.29 0.84 0.48 -0.55 8.46 9.53 1thaA1 SER 112 HA 0.12 0.11 0.72 -0.75 4.49 4.68 1thaA1 SER 112 HB2 0.08 -0.03 0.01 -0.04 3.95 3.96 1thaA1 SER 112 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1thaA1 PRO 113 HA -1.05 0.11 0.46 -0.51 4.44 3.45 1thaA1 PRO 113 HB2 -0.05 0.05 0.07 -0.04 2.28 2.32 1thaA1 PRO 113 HB3 -0.46 0.08 0.03 -0.04 2.02 1.64 1thaA1 PRO 113 HG2 -0.37 0.11 0.07 -0.04 2.03 1.79 1thaA1 PRO 113 HG3 -1.48 0.05 0.04 -0.04 2.03 0.60 1thaA1 PRO 113 HD2 -0.20 0.13 0.19 -0.04 3.68 3.75 1thaA1 PRO 113 HD3 -0.43 0.11 0.22 -0.04 3.65 3.50 1thaA1 TYR 114 H 0.12 0.12 -0.09 -0.55 8.29 7.89 1thaA1 TYR 114 HA 0.02 0.12 0.98 -0.75 4.56 4.93 1thaA1 TYR 114 HB2 -0.10 -0.01 0.03 -0.04 3.06 2.94 1thaA1 TYR 114 HB3 -0.17 0.03 0.16 -0.04 2.98 2.95 1thaA1 TYR 114 HD2 -0.26 -0.09 -0.08 -0.04 7.15 6.68 1thaA1 TYR 114 HE2 -0.03 0.06 -0.02 -0.04 6.85 6.82 1thaA1 SER 115 H 0.12 0.24 -0.28 -0.55 8.46 7.99 1thaA1 SER 115 HA 0.10 0.09 0.53 -0.75 4.49 4.47 1thaA1 SER 115 HB2 0.02 0.12 0.13 -0.04 3.95 4.18 1thaA1 SER 115 HB3 0.07 -0.12 -0.52 -0.04 3.93 3.31 1thaA1 TYR 116 H -0.18 0.31 0.24 -0.55 8.29 8.10 1thaA1 TYR 116 HA 0.05 0.21 0.64 -0.75 4.56 4.71 1thaA1 TYR 116 HB2 0.01 0.04 0.14 -0.04 3.06 3.21 1thaA1 TYR 116 HB3 0.02 0.05 0.07 -0.04 2.98 3.08 1thaA1 TYR 116 HD2 -0.23 0.01 -0.32 -0.04 7.15 6.57 1thaA1 TYR 116 HE2 -0.41 0.03 -0.03 -0.04 6.85 6.40 1thaA1 SER 117 H 0.18 0.63 0.41 -0.55 8.46 9.12 1thaA1 SER 117 HA 0.03 0.09 0.77 -0.75 4.49 4.62 1thaA1 SER 117 HB2 0.01 0.05 0.13 -0.04 3.95 4.10 1thaA1 SER 117 HB3 0.03 -0.05 -0.24 -0.04 3.93 3.63 1thaA1 THR 118 H 0.06 0.27 0.22 -0.55 8.28 8.28 1thaA1 THR 118 HA 0.05 0.29 0.91 -0.75 4.39 4.90 1thaA1 THR 118 HB 0.14 -0.05 -0.10 -0.04 4.32 4.27 1thaA1 THR 118 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.23 1thaA1 THR 119 H 0.01 0.53 0.34 -0.55 8.28 8.61 1thaA1 THR 119 HA 0.00 0.12 0.64 -0.75 4.39 4.40 1thaA1 THR 119 HB 0.01 0.02 -0.10 -0.04 4.32 4.20 1thaA1 THR 119 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 1thaA1 ALA 120 H -0.02 0.25 0.23 -0.55 8.40 8.32 1thaA1 ALA 120 HA -0.04 0.39 1.05 -0.75 4.34 4.98 1thaA1 ALA 120 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1thaA1 VAL 121 H -0.04 0.56 0.30 -0.55 8.24 8.52 1thaA1 VAL 121 HA -0.03 0.11 0.74 -0.75 4.13 4.19 1thaA1 VAL 121 HB -0.04 -0.03 0.13 -0.04 2.12 2.14 1thaA1 VAL 121 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1thaA1 VAL 121 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 1thaA1 VAL 122 H -0.07 0.23 0.17 -0.55 8.24 8.02 1thaA1 VAL 122 HA -0.30 0.35 1.06 -0.75 4.13 4.48 1thaA1 VAL 122 HB -0.09 -0.03 0.12 -0.04 2.12 2.07 1thaA1 VAL 122 HG13 -0.33 0.01 -0.10 -0.04 0.97 0.50 1thaA1 VAL 122 HG23 -0.08 -0.01 -0.15 -0.04 0.95 0.67 1thaA1 THR 123 H -0.22 0.75 0.37 -0.55 8.28 8.63 1thaA1 THR 123 HA -0.07 0.11 0.80 -0.75 4.39 4.47 1thaA1 THR 123 HB -0.07 0.04 -0.08 -0.04 4.32 4.17 1thaA1 THR 123 HG23 -0.03 -0.00 -0.24 -0.04 1.22 0.90 1thaA1 ASN 124 H -0.04 0.15 0.13 -0.55 8.53 8.23 1thaA1 ASN 124 HA -0.03 0.21 0.78 -0.75 4.76 4.96 1thaA1 ASN 124 HB2 -0.03 -0.04 0.04 -0.04 2.88 2.81 1thaA1 ASN 124 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.84 1thaA1 ASN 124 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 1thaA1 ASN 124 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 1thaA1 PRO 125 HA 0.00 -0.05 0.37 -0.51 4.44 4.26 1thaA1 PRO 125 HB2 0.02 0.08 -0.03 -0.04 2.28 2.30 1thaA1 PRO 125 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1thaA1 PRO 125 HG2 0.03 0.11 -0.03 -0.04 2.03 2.11 1thaA1 PRO 125 HG3 0.02 -0.03 -0.06 -0.04 2.03 1.92 1thaA1 PRO 125 HD2 0.00 0.15 0.28 -0.04 3.68 4.08 1thaA1 PRO 125 HD3 -0.02 0.14 0.51 -0.04 3.65 4.24 1thaA1 LYS 126 H 0.00 0.07 0.16 -0.55 8.42 8.10 1thaA1 LYS 126 HA 0.00 0.06 0.55 -0.75 4.32 4.17 1thaA1 LYS 126 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 1thaA1 LYS 126 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1thaA1 LYS 126 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1thaA1 LYS 126 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 1thaA1 LYS 126 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1thaA1 LYS 126 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1thaA1 LYS 126 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1thaA1 LYS 126 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1thaA1 GLU 127 H 0.00 0.07 0.05 -0.55 8.60 8.18 1thaA1 GLU 127 HA 0.01 0.27 0.72 -0.75 4.29 4.54 1thaA1 GLU 127 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1thaA1 GLU 127 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 1thaA1 GLU 127 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 1thaA1 GLU 127 HG3 0.01 0.15 -0.54 -0.04 2.34 1.91