============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 4 1.000 51.158 70.072 37.779 -99.200 -91.000 TYR 10 0.840 55.037 59.450 48.149 -99.200 -91.000 TYR 14 0.840 55.781 59.217 51.890 -99.200 -91.000 HIS 15 0.900 62.146 65.260 52.080 -99.200 -91.000 TYR 21 0.840 55.695 59.994 39.165 -99.200 -91.000 TRP 32 1.040 58.121 55.146 26.485 -99.200 -91.000 TRP6 32 1.020 59.726 56.859 26.801 -99.200 -91.000 PHE 53 1.000 64.354 71.442 33.560 -99.200 -91.000 TRP 68 1.040 66.219 73.198 39.926 -99.200 -91.000 TRP6 68 1.020 64.264 73.613 41.200 -99.200 -91.000 TYR 75 0.840 51.461 58.558 30.294 -99.200 -91.000 PHE 79 1.000 52.778 59.394 20.446 -99.200 -91.000 TYR 87 0.840 61.820 65.534 41.969 -99.200 -91.000 TRP 91 1.040 64.175 68.033 50.036 -99.200 -91.000 TRP6 91 1.020 63.749 66.198 48.610 -99.200 -91.000 TYR 94 0.840 59.781 76.961 41.229 -99.200 -91.000 HIS 99 0.900 57.478 69.712 25.940 -99.200 -91.000 TYR 100 0.840 60.111 70.026 30.416 -99.200 -91.000 PHE 103 1.000 60.001 75.757 34.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsdA1 ILE 4 HA -0.04 -0.16 0.24 -0.75 4.18 3.46 1bsdA1 ASN 5 H -0.03 -0.00 0.12 -0.55 8.53 8.08 1bsdA1 ASN 5 HA 0.06 0.21 0.67 -0.75 4.76 4.94 1bsdA1 ASN 5 HB2 -0.06 -0.01 0.13 -0.04 2.88 2.89 1bsdA1 ASN 5 HB3 -0.11 0.17 -0.44 -0.04 2.79 2.36 1bsdA1 ASN 5 HD21 -0.07 -0.00 -0.16 -0.04 7.03 6.76 1bsdA1 ASN 5 HD22 -0.05 0.14 -0.00 -0.04 7.74 7.79 1bsdA1 THR 6 H -0.01 0.05 0.14 -0.55 8.28 7.91 1bsdA1 THR 6 HA -0.09 0.19 0.77 -0.75 4.39 4.50 1bsdA1 THR 6 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1bsdA1 THR 6 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1bsdA1 PHE 7 H 0.00 0.21 0.14 -0.55 8.34 8.13 1bsdA1 PHE 7 HA 0.04 0.12 0.27 -0.75 4.62 4.30 1bsdA1 PHE 7 HB2 0.02 -0.02 0.13 -0.04 3.15 3.24 1bsdA1 PHE 7 HB3 0.03 0.09 -0.03 -0.04 3.06 3.10 1bsdA1 PHE 7 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 1bsdA1 PHE 7 HE2 0.02 0.18 -0.02 -0.04 7.38 7.52 1bsdA1 PHE 7 HZ -0.01 0.09 0.13 -0.04 7.32 7.49 1bsdA1 ASP 8 H 0.16 0.09 -0.10 -0.55 8.40 8.00 1bsdA1 ASP 8 HA 0.10 0.14 0.46 -0.75 4.63 4.58 1bsdA1 ASP 8 HB2 0.08 -0.07 0.09 -0.04 2.71 2.76 1bsdA1 ASP 8 HB3 0.06 0.08 -0.09 -0.04 2.70 2.71 1bsdA1 GLY 9 H 0.07 -0.03 -0.27 -0.55 8.43 7.64 1bsdA1 GLY 9 HA2 0.07 0.10 0.35 -0.51 4.01 4.01 1bsdA1 GLY 9 HA3 0.05 -0.04 0.27 -0.51 4.01 3.78 1bsdA1 VAL 10 H 0.06 0.61 -0.17 -0.55 8.24 8.18 1bsdA1 VAL 10 HA 0.08 0.06 0.45 -0.75 4.13 3.97 1bsdA1 VAL 10 HB 0.01 0.03 -0.10 -0.04 2.12 2.03 1bsdA1 VAL 10 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.60 1bsdA1 VAL 10 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.79 1bsdA1 ALA 11 H 0.10 0.56 -0.14 -0.55 8.40 8.37 1bsdA1 ALA 11 HA 0.09 0.01 0.31 -0.75 4.34 4.01 1bsdA1 ALA 11 HB3 0.10 -0.00 0.03 -0.04 1.41 1.50 1bsdA1 ASP 12 H 0.07 0.76 -0.17 -0.55 8.40 8.52 1bsdA1 ASP 12 HA -0.01 0.04 0.42 -0.75 4.63 4.33 1bsdA1 ASP 12 HB2 0.06 0.17 0.18 -0.04 2.71 3.07 1bsdA1 ASP 12 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.58 1bsdA1 TYR 13 H 0.19 0.50 -0.11 -0.55 8.29 8.31 1bsdA1 TYR 13 HA 0.16 -0.01 0.44 -0.75 4.56 4.39 1bsdA1 TYR 13 HB2 0.07 0.08 0.14 -0.04 3.06 3.32 1bsdA1 TYR 13 HB3 0.03 0.10 0.15 -0.04 2.98 3.22 1bsdA1 TYR 13 HD2 0.09 0.11 -0.09 -0.04 7.15 7.21 1bsdA1 TYR 13 HE2 -0.26 0.07 -0.24 -0.04 6.85 6.38 1bsdA1 LEU 14 H 0.10 0.58 -0.16 -0.55 8.37 8.35 1bsdA1 LEU 14 HA -0.01 -0.05 0.42 -0.75 4.35 3.95 1bsdA1 LEU 14 HB2 0.05 0.13 0.10 -0.04 1.64 1.87 1bsdA1 LEU 14 HB3 0.14 -0.02 -0.08 -0.04 1.64 1.64 1bsdA1 LEU 14 HG -0.10 0.04 -0.14 -0.04 1.64 1.39 1bsdA1 LEU 14 HD13 -0.21 -0.03 -0.21 -0.04 0.93 0.44 1bsdA1 LEU 14 HD23 -0.28 -0.03 -0.28 -0.04 0.89 0.26 1bsdA1 GLN 15 H -0.08 0.43 -0.20 -0.55 8.47 8.07 1bsdA1 GLN 15 HA -0.28 0.04 0.43 -0.75 4.36 3.80 1bsdA1 GLN 15 HB2 -0.10 0.06 0.22 -0.04 2.15 2.29 1bsdA1 GLN 15 HB3 -0.14 -0.04 0.03 -0.04 2.02 1.82 1bsdA1 GLN 15 HG2 0.03 0.10 0.05 -0.04 2.40 2.54 1bsdA1 GLN 15 HG3 -0.00 -0.09 0.03 -0.04 2.39 2.28 1bsdA1 GLN 15 HE21 0.31 0.40 0.09 -0.04 6.97 7.72 1bsdA1 GLN 15 HE22 0.20 -0.08 -0.11 -0.04 7.69 7.65 1bsdA1 THR 16 H -0.38 0.44 -0.18 -0.55 8.28 7.61 1bsdA1 THR 16 HA -0.51 0.08 0.62 -0.75 4.39 3.83 1bsdA1 THR 16 HB -0.90 -0.03 0.14 -0.04 4.32 3.49 1bsdA1 THR 16 HG23 -0.84 -0.02 -0.07 -0.04 1.22 0.24 1bsdA1 TYR 17 H -0.56 0.79 0.17 -0.55 8.29 8.14 1bsdA1 TYR 17 HA -0.33 0.08 0.62 -0.75 4.56 4.18 1bsdA1 TYR 17 HB2 -0.64 0.30 0.10 -0.04 3.06 2.77 1bsdA1 TYR 17 HB3 -0.28 -0.05 -0.14 -0.04 2.98 2.47 1bsdA1 TYR 17 HD2 -1.28 0.01 0.07 -0.04 7.15 5.91 1bsdA1 TYR 17 HE2 -0.27 -0.03 -0.02 -0.04 6.85 6.49 1bsdA1 HIS 18 H -0.57 0.33 0.01 -0.55 8.41 7.64 1bsdA1 HIS 18 HA -0.89 0.15 0.30 -0.75 4.63 3.44 1bsdA1 HIS 18 HB2 -0.27 0.07 -0.02 -0.04 3.26 3.01 1bsdA1 HIS 18 HB3 -0.42 -0.09 0.15 -0.04 3.20 2.80 1bsdA1 HIS 18 HD2 -0.36 -0.02 -0.16 -0.04 6.97 6.38 1bsdA1 HIS 18 HE1 -0.89 -0.08 0.02 -0.04 7.75 6.75 1bsdA1 LYS 19 H 0.05 0.28 0.03 -0.55 8.42 8.23 1bsdA1 LYS 19 HA 0.23 -0.03 0.36 -0.75 4.32 4.13 1bsdA1 LYS 19 HB2 0.14 -0.07 0.05 -0.04 1.87 1.95 1bsdA1 LYS 19 HB3 0.17 0.24 -0.04 -0.04 1.79 2.12 1bsdA1 LYS 19 HG2 0.13 0.02 -0.62 -0.04 1.46 0.94 1bsdA1 LYS 19 HG3 0.23 0.04 -0.58 -0.04 1.46 1.11 1bsdA1 LYS 19 HD2 0.09 0.00 -0.12 -0.04 1.69 1.62 1bsdA1 LYS 19 HD3 0.09 0.01 -0.12 -0.04 1.68 1.62 1bsdA1 LYS 19 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 1bsdA1 LYS 19 HE3 0.03 0.01 -0.14 -0.04 2.99 2.84 1bsdA1 LEU 20 H 0.07 0.09 0.05 -0.55 8.37 8.03 1bsdA1 LEU 20 HA -0.07 0.06 0.46 -0.75 4.35 4.05 1bsdA1 LEU 20 HB2 0.01 0.02 0.00 -0.04 1.64 1.63 1bsdA1 LEU 20 HB3 -0.17 0.09 -0.02 -0.04 1.64 1.50 1bsdA1 LEU 20 HG -0.18 -0.04 -0.07 -0.04 1.64 1.30 1bsdA1 LEU 20 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1bsdA1 LEU 20 HD23 -0.64 0.01 -0.12 -0.04 0.89 0.09 1bsdA1 PRO 21 HA -0.68 0.10 0.45 -0.51 4.44 3.80 1bsdA1 PRO 21 HB2 -0.37 0.01 0.08 -0.04 2.28 1.96 1bsdA1 PRO 21 HB3 -1.32 0.03 0.12 -0.04 2.02 0.81 1bsdA1 PRO 21 HG2 0.21 0.10 0.04 -0.04 2.03 2.33 1bsdA1 PRO 21 HG3 -0.17 0.00 0.03 -0.04 2.03 1.86 1bsdA1 PRO 21 HD2 -0.13 0.03 0.16 -0.04 3.68 3.70 1bsdA1 PRO 21 HD3 -0.15 0.16 0.16 -0.04 3.65 3.78 1bsdA1 ASP 22 H -0.20 0.12 0.14 -0.55 8.40 7.92 1bsdA1 ASP 22 HA -0.03 0.14 0.36 -0.75 4.63 4.34 1bsdA1 ASP 22 HB2 -0.09 -0.02 0.10 -0.04 2.71 2.66 1bsdA1 ASP 22 HB3 -0.05 0.04 0.05 -0.04 2.70 2.69 1bsdA1 ASN 23 H -0.15 0.05 -0.32 -0.55 8.53 7.57 1bsdA1 ASN 23 HA -0.14 0.14 0.47 -0.75 4.76 4.47 1bsdA1 ASN 23 HB2 -0.29 0.11 0.23 -0.04 2.88 2.89 1bsdA1 ASN 23 HB3 -0.18 -0.01 0.08 -0.04 2.79 2.64 1bsdA1 ASN 23 HD21 -0.35 0.26 -0.17 -0.04 7.03 6.73 1bsdA1 ASN 23 HD22 -0.40 -0.01 -0.09 -0.04 7.74 7.20 1bsdA1 TYR 24 H 0.01 0.34 -0.38 -0.55 8.29 7.71 1bsdA1 TYR 24 HA -0.07 0.22 0.73 -0.75 4.56 4.69 1bsdA1 TYR 24 HB2 -0.05 0.15 -0.06 -0.04 3.06 3.07 1bsdA1 TYR 24 HB3 -0.02 -0.09 -0.18 -0.04 2.98 2.65 1bsdA1 TYR 24 HD2 -0.09 0.04 -0.31 -0.04 7.15 6.75 1bsdA1 TYR 24 HE2 -0.09 0.10 -0.01 -0.04 6.85 6.80 1bsdA1 ILE 25 H 0.04 0.53 0.41 -0.55 8.25 8.68 1bsdA1 ILE 25 HA 0.04 0.11 0.77 -0.75 4.18 4.35 1bsdA1 ILE 25 HB -0.00 -0.13 0.01 -0.04 1.89 1.73 1bsdA1 ILE 25 HG12 -0.09 0.11 -0.07 -0.04 1.49 1.40 1bsdA1 ILE 25 HG13 -0.10 -0.11 -0.04 -0.04 1.21 0.92 1bsdA1 ILE 25 HG23 -0.01 0.04 -0.19 -0.04 0.93 0.73 1bsdA1 ILE 25 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 1bsdA1 THR 26 H 0.05 0.12 0.20 -0.55 8.28 8.10 1bsdA1 THR 26 HA 0.05 0.13 0.50 -0.75 4.39 4.32 1bsdA1 THR 26 HB 0.06 -0.05 0.12 -0.04 4.32 4.41 1bsdA1 THR 26 HG23 0.06 0.06 0.05 -0.04 1.22 1.35 1bsdA1 LYS 27 H 0.07 0.17 0.15 -0.55 8.42 8.26 1bsdA1 LYS 27 HA 0.06 0.14 0.46 -0.75 4.32 4.23 1bsdA1 LYS 27 HB2 0.14 -0.01 0.11 -0.04 1.87 2.07 1bsdA1 LYS 27 HB3 0.30 0.06 -0.03 -0.04 1.79 2.08 1bsdA1 LYS 27 HG2 0.14 0.03 0.03 -0.04 1.46 1.62 1bsdA1 LYS 27 HG3 0.06 -0.04 0.05 -0.04 1.46 1.49 1bsdA1 LYS 27 HD2 0.16 0.02 0.01 -0.04 1.69 1.84 1bsdA1 LYS 27 HD3 0.27 0.02 -0.00 -0.04 1.68 1.93 1bsdA1 LYS 27 HE2 0.11 -0.02 -0.04 -0.04 2.99 3.00 1bsdA1 LYS 27 HE3 0.11 0.00 -0.01 -0.04 2.99 3.05 1bsdA1 SER 28 H 0.09 0.08 -0.11 -0.55 8.46 7.98 1bsdA1 SER 28 HA 0.11 0.13 0.57 -0.75 4.49 4.54 1bsdA1 SER 28 HB2 0.06 0.10 0.04 -0.04 3.95 4.10 1bsdA1 SER 28 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 1bsdA1 GLU 29 H 0.07 -0.05 -0.32 -0.55 8.60 7.75 1bsdA1 GLU 29 HA 0.05 0.13 0.36 -0.75 4.29 4.08 1bsdA1 GLU 29 HB2 0.04 0.02 0.11 -0.04 2.09 2.21 1bsdA1 GLU 29 HB3 0.03 0.13 0.01 -0.04 1.99 2.12 1bsdA1 GLU 29 HG2 0.04 0.08 0.03 -0.04 2.34 2.44 1bsdA1 GLU 29 HG3 0.04 -0.11 0.04 -0.04 2.34 2.27 1bsdA1 ALA 30 H 0.07 0.32 -0.27 -0.55 8.40 7.98 1bsdA1 ALA 30 HA 0.07 0.13 0.25 -0.75 4.34 4.04 1bsdA1 ALA 30 HB3 0.00 0.01 -0.04 -0.04 1.41 1.35 1bsdA1 GLN 31 H 0.25 0.41 -0.32 -0.55 8.47 8.26 1bsdA1 GLN 31 HA 0.18 0.17 0.43 -0.75 4.36 4.39 1bsdA1 GLN 31 HB2 0.11 0.01 0.23 -0.04 2.15 2.46 1bsdA1 GLN 31 HB3 0.05 -0.01 0.03 -0.04 2.02 2.05 1bsdA1 GLN 31 HG2 -0.03 -0.00 0.08 -0.04 2.40 2.41 1bsdA1 GLN 31 HG3 0.33 0.09 0.13 -0.04 2.39 2.89 1bsdA1 GLN 31 HE21 0.10 -0.06 -0.12 -0.04 6.97 6.85 1bsdA1 GLN 31 HE22 0.20 0.11 -0.62 -0.04 7.69 7.34 1bsdA1 ALA 32 H 0.09 0.64 -0.14 -0.55 8.40 8.44 1bsdA1 ALA 32 HA 0.04 -0.01 0.38 -0.75 4.34 4.00 1bsdA1 ALA 32 HB3 0.05 0.06 0.11 -0.04 1.41 1.58 1bsdA1 LEU 33 H 0.08 0.26 -0.37 -0.55 8.37 7.79 1bsdA1 LEU 33 HA 0.04 0.05 0.55 -0.75 4.35 4.24 1bsdA1 LEU 33 HB2 0.08 0.04 0.08 -0.04 1.64 1.79 1bsdA1 LEU 33 HB3 0.05 0.07 -0.05 -0.04 1.64 1.67 1bsdA1 LEU 33 HG 0.04 0.06 -0.01 -0.04 1.64 1.68 1bsdA1 LEU 33 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1bsdA1 LEU 33 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 1bsdA1 GLY 34 H 0.09 0.40 -0.28 -0.55 8.43 8.08 1bsdA1 GLY 34 HA2 0.04 0.03 0.20 -0.51 4.01 3.76 1bsdA1 GLY 34 HA3 0.05 0.09 0.68 -0.51 4.01 4.31 1bsdA1 TRP 35 H 0.25 0.70 0.13 -0.55 7.97 8.50 1bsdA1 TRP 35 HA -0.02 0.02 0.30 -0.75 4.62 4.16 1bsdA1 TRP 35 HB2 -0.02 0.08 -0.12 -0.04 3.23 3.12 1bsdA1 TRP 35 HB3 -0.01 -0.08 -0.49 -0.04 3.23 2.60 1bsdA1 TRP 35 HD1 -0.05 -0.04 -0.23 -0.04 7.22 6.86 1bsdA1 TRP 35 HE1 -0.07 -0.02 -0.15 -0.04 10.20 9.92 1bsdA1 TRP 35 HE3 -0.00 0.07 -0.12 -0.04 7.59 7.50 1bsdA1 TRP 35 HZ2 0.02 0.03 0.01 -0.04 7.44 7.45 1bsdA1 TRP 35 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.09 1bsdA1 TRP 35 HH2 0.03 0.02 -0.01 -0.04 7.19 7.20 1bsdA1 VAL 36 H -0.32 0.14 0.02 -0.55 8.24 7.53 1bsdA1 VAL 36 HA -0.59 0.22 0.85 -0.75 4.13 3.85 1bsdA1 VAL 36 HB -0.20 -0.07 0.17 -0.04 2.12 1.98 1bsdA1 VAL 36 HG13 -0.18 -0.05 -0.06 -0.04 0.97 0.64 1bsdA1 VAL 36 HG23 -0.12 0.10 -0.13 -0.04 0.95 0.77 1bsdA1 ALA 37 H -1.23 0.26 0.03 -0.55 8.40 6.91 1bsdA1 ALA 37 HA -0.17 0.02 0.39 -0.75 4.34 3.83 1bsdA1 ALA 37 HB3 -0.31 0.03 0.09 -0.04 1.41 1.19 1bsdA1 SER 38 H -0.15 0.10 -0.21 -0.55 8.46 7.65 1bsdA1 SER 38 HA 0.18 0.09 0.38 -0.75 4.49 4.38 1bsdA1 SER 38 HB2 -0.06 -0.03 -0.01 -0.04 3.95 3.82 1bsdA1 SER 38 HB3 0.03 0.07 -0.09 -0.04 3.93 3.90 1bsdA1 LYS 39 H -0.12 0.33 -0.27 -0.55 8.42 7.81 1bsdA1 LYS 39 HA 0.00 0.24 0.90 -0.75 4.32 4.72 1bsdA1 LYS 39 HB2 -0.09 -0.05 0.02 -0.04 1.87 1.71 1bsdA1 LYS 39 HB3 -0.05 0.04 0.14 -0.04 1.79 1.88 1bsdA1 LYS 39 HG2 -0.08 -0.13 -0.04 -0.04 1.46 1.18 1bsdA1 LYS 39 HG3 -0.06 0.05 0.01 -0.04 1.46 1.43 1bsdA1 LYS 39 HD2 0.00 0.06 0.01 -0.04 1.69 1.71 1bsdA1 LYS 39 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 1bsdA1 GLY 40 H -0.39 0.40 -0.20 -0.55 8.43 7.70 1bsdA1 GLY 40 HA2 -0.52 0.02 0.18 -0.51 4.01 3.18 1bsdA1 GLY 40 HA3 -1.56 0.02 0.21 -0.51 4.01 2.18 1bsdA1 ASN 41 H 0.03 0.10 -0.30 -0.55 8.53 7.82 1bsdA1 ASN 41 HA 0.02 0.22 0.81 -0.75 4.76 5.06 1bsdA1 ASN 41 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 1bsdA1 ASN 41 HB3 -0.01 0.15 -0.10 -0.04 2.79 2.79 1bsdA1 ASN 41 HD21 -0.00 0.31 0.11 -0.04 7.03 7.41 1bsdA1 ASN 41 HD22 0.01 0.04 0.01 -0.04 7.74 7.76 1bsdA1 LEU 42 H 0.23 0.18 -0.21 -0.55 8.37 8.03 1bsdA1 LEU 42 HA 0.08 0.05 0.27 -0.75 4.35 4.00 1bsdA1 LEU 42 HB2 -0.64 -0.08 -0.02 -0.04 1.64 0.86 1bsdA1 LEU 42 HB3 -0.13 0.07 -0.03 -0.04 1.64 1.50 1bsdA1 LEU 42 HG -0.16 0.19 -0.34 -0.04 1.64 1.29 1bsdA1 LEU 42 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.33 1bsdA1 LEU 42 HD23 -0.86 -0.02 -0.18 -0.04 0.89 -0.21 1bsdA1 ALA 43 H 0.15 0.06 -0.21 -0.55 8.40 7.86 1bsdA1 ALA 43 HA 0.06 0.12 0.34 -0.75 4.34 4.10 1bsdA1 ALA 43 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 1bsdA1 ASP 44 H 0.06 0.28 -0.45 -0.55 8.40 7.74 1bsdA1 ASP 44 HA 0.02 0.08 0.51 -0.75 4.63 4.48 1bsdA1 ASP 44 HB2 0.04 0.09 0.11 -0.04 2.71 2.90 1bsdA1 ASP 44 HB3 0.02 0.00 -0.00 -0.04 2.70 2.68 1bsdA1 VAL 45 H 0.07 0.24 -0.04 -0.55 8.24 7.96 1bsdA1 VAL 45 HA 0.03 0.11 0.64 -0.75 4.13 4.16 1bsdA1 VAL 45 HB 0.07 0.21 -0.16 -0.04 2.12 2.20 1bsdA1 VAL 45 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 1bsdA1 VAL 45 HG23 0.15 -0.03 -0.37 -0.04 0.95 0.66 1bsdA1 ALA 46 H 0.03 0.36 -0.31 -0.55 8.40 7.93 1bsdA1 ALA 46 HA 0.00 0.17 0.55 -0.75 4.34 4.31 1bsdA1 ALA 46 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.26 1bsdA1 PRO 47 HA -0.00 -0.01 0.49 -0.51 4.44 4.41 1bsdA1 PRO 47 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.23 1bsdA1 PRO 47 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.03 1bsdA1 PRO 47 HG2 -0.00 -0.03 0.05 -0.04 2.03 2.01 1bsdA1 PRO 47 HG3 -0.00 0.26 0.15 -0.04 2.03 2.39 1bsdA1 PRO 47 HD2 -0.00 0.07 0.00 -0.04 3.68 3.71 1bsdA1 PRO 47 HD3 0.01 0.17 -0.35 -0.04 3.65 3.43 1bsdA1 GLY 48 H -0.02 0.14 0.22 -0.55 8.43 8.22 1bsdA1 GLY 48 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.77 1bsdA1 GLY 48 HA3 -0.05 0.07 0.50 -0.51 4.01 4.02 1bsdA1 LYS 49 H -0.04 0.34 -0.30 -0.55 8.42 7.86 1bsdA1 LYS 49 HA -0.16 0.33 0.79 -0.75 4.32 4.52 1bsdA1 LYS 49 HB2 -0.08 0.23 0.03 -0.04 1.87 2.01 1bsdA1 LYS 49 HB3 -0.12 -0.10 -0.06 -0.04 1.79 1.47 1bsdA1 LYS 49 HG2 -0.06 0.11 -0.26 -0.04 1.46 1.21 1bsdA1 LYS 49 HG3 -0.05 -0.09 -0.12 -0.04 1.46 1.15 1bsdA1 LYS 49 HD2 -0.11 0.15 -0.18 -0.04 1.69 1.51 1bsdA1 LYS 49 HD3 -0.10 -0.02 -0.16 -0.04 1.68 1.36 1bsdA1 LYS 49 HE2 -0.04 -0.08 -0.14 -0.04 2.99 2.69 1bsdA1 LYS 49 HE3 -0.06 0.18 -0.04 -0.04 2.99 3.04 1bsdA1 SER 50 H -0.29 0.65 0.31 -0.55 8.46 8.59 1bsdA1 SER 50 HA -0.29 0.02 0.68 -0.75 4.49 4.15 1bsdA1 SER 50 HB2 -0.78 0.03 -0.06 -0.04 3.95 3.10 1bsdA1 SER 50 HB3 -0.10 -0.03 0.02 -0.04 3.93 3.78 1bsdA1 ILE 51 H -0.32 0.08 0.13 -0.55 8.25 7.59 1bsdA1 ILE 51 HA -0.16 0.33 0.64 -0.75 4.18 4.23 1bsdA1 ILE 51 HB -0.22 -0.06 0.15 -0.04 1.89 1.71 1bsdA1 ILE 51 HG12 -0.75 0.01 -0.01 -0.04 1.49 0.70 1bsdA1 ILE 51 HG13 -0.85 -0.04 -0.01 -0.04 1.21 0.27 1bsdA1 ILE 51 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.66 1bsdA1 ILE 51 HD13 -0.60 0.01 -0.13 -0.04 0.88 0.12 1bsdA1 GLY 52 H 0.07 0.70 0.24 -0.55 8.43 8.89 1bsdA1 GLY 52 HA2 0.08 0.03 0.68 -0.51 4.01 4.29 1bsdA1 GLY 52 HA3 0.13 0.10 0.32 -0.51 4.01 4.05 1bsdA1 GLY 53 H 0.14 0.79 0.37 -0.55 8.43 9.18 1bsdA1 GLY 53 HA2 0.26 0.05 0.29 -0.51 4.01 4.09 1bsdA1 GLY 53 HA3 0.13 0.14 0.61 -0.51 4.01 4.38 1bsdA1 ASP 54 H 0.09 0.07 0.02 -0.55 8.40 8.03 1bsdA1 ASP 54 HA 0.06 0.12 0.63 -0.75 4.63 4.69 1bsdA1 ASP 54 HB2 0.09 -0.01 0.01 -0.04 2.71 2.76 1bsdA1 ASP 54 HB3 0.07 0.10 0.08 -0.04 2.70 2.91 1bsdA1 ILE 55 H 0.03 0.09 0.20 -0.55 8.25 8.03 1bsdA1 ILE 55 HA 0.01 0.18 0.54 -0.75 4.18 4.16 1bsdA1 ILE 55 HB 0.01 -0.08 0.17 -0.04 1.89 1.94 1bsdA1 ILE 55 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.50 1bsdA1 ILE 55 HG13 -0.02 0.01 0.03 -0.04 1.21 1.20 1bsdA1 ILE 55 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 1bsdA1 ILE 55 HD13 -0.04 0.02 -0.02 -0.04 0.88 0.80 1bsdA1 PHE 56 H 0.17 0.83 0.28 -0.55 8.34 9.06 1bsdA1 PHE 56 HA -0.02 0.08 0.72 -0.75 4.62 4.65 1bsdA1 PHE 56 HB2 0.04 -0.01 -0.24 -0.04 3.15 2.89 1bsdA1 PHE 56 HB3 0.08 0.00 -0.24 -0.04 3.06 2.86 1bsdA1 PHE 56 HD2 -0.16 0.06 -0.19 -0.04 7.28 6.95 1bsdA1 PHE 56 HE2 -0.48 0.03 -0.10 -0.04 7.38 6.80 1bsdA1 PHE 56 HZ 0.05 0.09 -0.06 -0.04 7.32 7.36 1bsdA1 SER 57 H -0.60 0.11 0.07 -0.55 8.46 7.48 1bsdA1 SER 57 HA -0.22 0.19 0.34 -0.75 4.49 4.05 1bsdA1 SER 57 HB2 -0.43 -0.03 0.13 -0.04 3.95 3.57 1bsdA1 SER 57 HB3 -0.28 -0.03 -0.10 -0.04 3.93 3.48 1bsdA1 ASN 58 H -1.29 0.05 -0.01 -0.55 8.53 6.74 1bsdA1 ASN 58 HA -0.20 -0.05 0.24 -0.75 4.76 3.99 1bsdA1 ASN 58 HB2 -0.09 0.03 -0.34 -0.04 2.88 2.44 1bsdA1 ASN 58 HB3 -0.06 0.24 0.25 -0.04 2.79 3.18 1bsdA1 ASN 58 HD21 -0.21 0.69 -0.07 -0.04 7.03 7.39 1bsdA1 ASN 58 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.62 1bsdA1 ARG 59 H -0.25 0.01 -0.03 -0.55 8.46 7.64 1bsdA1 ARG 59 HA -0.09 0.17 0.30 -0.75 4.34 3.96 1bsdA1 ARG 59 HB2 -0.09 -0.04 0.05 -0.04 1.90 1.78 1bsdA1 ARG 59 HB3 -0.07 0.08 -0.01 -0.04 1.80 1.76 1bsdA1 GLU 60 H -0.05 -0.04 -0.08 -0.55 8.60 7.89 1bsdA1 GLU 60 HA -0.02 0.21 0.51 -0.75 4.29 4.24 1bsdA1 GLU 60 HB2 0.05 -0.07 0.01 -0.04 2.09 2.04 1bsdA1 GLU 60 HB3 0.03 0.09 0.12 -0.04 1.99 2.19 1bsdA1 GLU 60 HG2 0.00 0.06 -0.02 -0.04 2.34 2.34 1bsdA1 GLU 60 HG3 -0.00 -0.14 0.03 -0.04 2.34 2.19 1bsdA1 GLY 61 H -0.06 0.21 -0.64 -0.55 8.43 7.40 1bsdA1 GLY 61 HA2 -0.06 0.13 0.21 -0.51 4.01 3.78 1bsdA1 GLY 61 HA3 -0.03 0.11 0.33 -0.51 4.01 3.91 1bsdA1 LYS 62 H -0.03 -0.07 -0.40 -0.55 8.42 7.36 1bsdA1 LYS 62 HA -0.00 0.13 0.32 -0.75 4.32 4.01 1bsdA1 LYS 62 HB2 0.17 -0.10 -0.09 -0.04 1.87 1.82 1bsdA1 LYS 62 HB3 0.30 -0.01 -0.03 -0.04 1.79 2.01 1bsdA1 LYS 62 HG2 0.09 0.07 -0.05 -0.04 1.46 1.53 1bsdA1 LYS 62 HG3 0.10 -0.12 -0.16 -0.04 1.46 1.23 1bsdA1 LYS 62 HD2 0.33 -0.04 -0.05 -0.04 1.69 1.88 1bsdA1 LYS 62 HD3 0.18 0.13 -0.01 -0.04 1.68 1.93 1bsdA1 LYS 62 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 1bsdA1 LYS 62 HE3 0.08 -0.11 0.02 -0.04 2.99 2.94 1bsdA1 LEU 63 H -0.35 -0.02 -0.32 -0.55 8.37 7.13 1bsdA1 LEU 63 HA -0.72 0.20 0.76 -0.75 4.35 3.83 1bsdA1 LEU 63 HB2 -1.20 -0.03 -0.17 -0.04 1.64 0.19 1bsdA1 LEU 63 HB3 -1.86 0.09 -0.16 -0.04 1.64 -0.33 1bsdA1 LEU 63 HG -1.35 -0.11 -0.30 -0.04 1.64 -0.17 1bsdA1 LEU 63 HD13 -1.42 -0.01 -0.21 -0.04 0.93 -0.75 1bsdA1 LEU 63 HD23 -1.67 0.02 -0.19 -0.04 0.89 -1.00 1bsdA1 PRO 64 HA 0.03 0.06 0.30 -0.51 4.44 4.31 1bsdA1 PRO 64 HB2 0.35 -0.03 0.05 -0.04 2.28 2.61 1bsdA1 PRO 64 HB3 0.14 0.06 0.03 -0.04 2.02 2.21 1bsdA1 PRO 64 HG2 0.23 -0.02 0.02 -0.04 2.03 2.22 1bsdA1 PRO 64 HG3 0.11 0.06 0.05 -0.04 2.03 2.21 1bsdA1 PRO 64 HD2 -0.82 0.01 0.09 -0.04 3.68 2.91 1bsdA1 PRO 64 HD3 -0.37 0.22 0.15 -0.04 3.65 3.61 1bsdA1 GLY 65 H 0.05 0.09 0.20 -0.55 8.43 8.23 1bsdA1 GLY 65 HA2 0.21 0.11 0.65 -0.51 4.01 4.46 1bsdA1 GLY 65 HA3 0.07 0.01 0.32 -0.51 4.01 3.90 1bsdA1 LYS 66 H 0.04 0.39 0.20 -0.55 8.42 8.50 1bsdA1 LYS 66 HA 0.01 0.04 0.37 -0.75 4.32 3.99 1bsdA1 LYS 66 HB2 0.01 0.02 0.22 -0.04 1.87 2.08 1bsdA1 LYS 66 HB3 0.02 0.05 -0.39 -0.04 1.79 1.43 1bsdA1 LYS 66 HG2 -0.05 -0.06 -0.13 -0.04 1.46 1.18 1bsdA1 LYS 66 HG3 -0.04 0.16 -0.22 -0.04 1.46 1.32 1bsdA1 LYS 66 HD2 -0.02 0.05 0.02 -0.04 1.69 1.69 1bsdA1 LYS 66 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.66 1bsdA1 LYS 66 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1bsdA1 LYS 66 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1bsdA1 SER 67 H -0.01 0.14 0.14 -0.55 8.46 8.18 1bsdA1 SER 67 HA -0.02 0.09 0.73 -0.75 4.49 4.53 1bsdA1 SER 67 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1bsdA1 SER 67 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1bsdA1 GLY 68 H -0.04 0.17 0.17 -0.55 8.43 8.18 1bsdA1 GLY 68 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 1bsdA1 GLY 68 HA3 -0.06 0.11 0.48 -0.51 4.01 4.04 1bsdA1 ARG 69 H -0.08 0.27 -0.63 -0.55 8.46 7.47 1bsdA1 ARG 69 HA -0.23 0.09 0.56 -0.75 4.34 4.00 1bsdA1 ARG 69 HB2 -0.15 0.01 -0.11 -0.04 1.90 1.61 1bsdA1 ARG 69 HB3 -0.10 0.03 0.05 -0.04 1.80 1.74 1bsdA1 ARG 69 HG2 -0.66 0.02 -0.39 -0.04 1.67 0.60 1bsdA1 ARG 69 HG3 -0.51 -0.16 0.00 -0.04 1.67 0.96 1bsdA1 ARG 69 HD2 -0.01 0.11 -0.11 -0.04 3.22 3.17 1bsdA1 ARG 69 HD3 -0.83 -0.06 -0.13 -0.04 3.22 2.16 1bsdA1 THR 70 H -0.37 0.06 0.28 -0.55 8.28 7.71 1bsdA1 THR 70 HA -0.12 0.24 0.89 -0.75 4.39 4.64 1bsdA1 THR 70 HB -0.10 0.04 0.09 -0.04 4.32 4.31 1bsdA1 THR 70 HG23 -0.09 0.03 -0.16 -0.04 1.22 0.96 1bsdA1 TRP 71 H 0.08 0.29 0.21 -0.55 7.97 8.00 1bsdA1 TRP 71 HA -0.17 0.27 0.99 -0.75 4.62 4.95 1bsdA1 TRP 71 HB2 0.10 0.13 0.00 -0.04 3.23 3.42 1bsdA1 TRP 71 HB3 -0.01 -0.04 -0.08 -0.04 3.23 3.06 1bsdA1 TRP 71 HD1 -0.06 0.07 -0.17 -0.04 7.22 7.01 1bsdA1 TRP 71 HE1 -0.10 0.26 -0.22 -0.04 10.20 10.10 1bsdA1 TRP 71 HE3 -0.10 -0.01 -0.46 -0.04 7.59 6.98 1bsdA1 TRP 71 HZ2 -0.13 0.17 -0.11 -0.04 7.44 7.33 1bsdA1 TRP 71 HZ3 0.14 0.13 -0.46 -0.04 7.13 6.90 1bsdA1 TRP 71 HH2 0.13 -0.02 -0.21 -0.04 7.19 7.05 1bsdA1 ARG 72 H -0.23 0.90 0.44 -0.55 8.46 9.01 1bsdA1 ARG 72 HA -0.06 0.12 0.81 -0.75 4.34 4.45 1bsdA1 ARG 72 HB2 -1.34 0.05 -0.03 -0.04 1.90 0.54 1bsdA1 ARG 72 HB3 -0.44 -0.02 -0.10 -0.04 1.80 1.19 1bsdA1 ARG 72 HG2 -0.09 -0.00 -0.36 -0.04 1.67 1.18 1bsdA1 ARG 72 HG3 -0.21 -0.06 -0.41 -0.04 1.67 0.95 1bsdA1 ARG 72 HD2 -0.13 0.01 -0.16 -0.04 3.22 2.90 1bsdA1 ARG 72 HD3 0.04 0.00 -0.10 -0.04 3.22 3.12 1bsdA1 GLU 73 H 0.04 0.53 0.22 -0.55 8.60 8.85 1bsdA1 GLU 73 HA 0.15 0.40 1.12 -0.75 4.29 5.20 1bsdA1 GLU 73 HB2 0.15 0.00 0.01 -0.04 2.09 2.22 1bsdA1 GLU 73 HB3 0.07 -0.03 -0.13 -0.04 1.99 1.86 1bsdA1 GLU 73 HG2 0.19 0.09 -0.17 -0.04 2.34 2.41 1bsdA1 GLU 73 HG3 0.14 -0.11 -0.13 -0.04 2.34 2.20 1bsdA1 ALA 74 H 0.12 0.47 0.35 -0.55 8.40 8.80 1bsdA1 ALA 74 HA 0.05 0.06 0.79 -0.75 4.34 4.49 1bsdA1 ALA 74 HB3 -0.29 0.04 -0.04 -0.04 1.41 1.08 1bsdA1 ASP 75 H 0.12 0.68 0.33 -0.55 8.40 8.98 1bsdA1 ASP 75 HA 0.01 0.16 0.68 -0.75 4.63 4.73 1bsdA1 ASP 75 HB2 0.02 0.01 0.20 -0.04 2.71 2.91 1bsdA1 ASP 75 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 1bsdA1 ILE 76 H -0.07 0.55 0.14 -0.55 8.25 8.33 1bsdA1 ILE 76 HA -0.09 0.26 0.85 -0.75 4.18 4.45 1bsdA1 ILE 76 HB -0.75 -0.08 -0.16 -0.04 1.89 0.86 1bsdA1 ILE 76 HG12 -0.15 0.03 -0.55 -0.04 1.49 0.78 1bsdA1 ILE 76 HG13 -0.50 -0.03 -0.29 -0.04 1.21 0.34 1bsdA1 ILE 76 HG23 -0.92 0.04 -0.03 -0.04 0.93 -0.02 1bsdA1 ILE 76 HD13 -0.13 -0.01 -0.43 -0.04 0.88 0.27 1bsdA1 ASN 77 H -0.10 0.74 0.31 -0.55 8.53 8.92 1bsdA1 ASN 77 HA -0.06 0.04 0.32 -0.75 4.76 4.30 1bsdA1 ASN 77 HB2 -0.04 0.18 -0.08 -0.04 2.88 2.89 1bsdA1 ASN 77 HB3 -0.03 -0.00 0.22 -0.04 2.79 2.94 1bsdA1 ASN 77 HD21 0.06 -0.06 -0.01 -0.04 7.03 6.98 1bsdA1 ASN 77 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 1bsdA1 TYR 78 H 0.07 0.12 -0.29 -0.55 8.29 7.64 1bsdA1 TYR 78 HA -0.03 0.07 0.76 -0.75 4.56 4.61 1bsdA1 TYR 78 HB2 -0.04 -0.07 -0.05 -0.04 3.06 2.85 1bsdA1 TYR 78 HB3 -0.08 0.03 -0.05 -0.04 2.98 2.84 1bsdA1 TYR 78 HD2 -0.07 0.02 -0.17 -0.04 7.15 6.90 1bsdA1 TYR 78 HE2 -0.05 0.22 -0.41 -0.04 6.85 6.57 1bsdA1 THR 79 H -0.70 0.07 0.12 -0.55 8.28 7.23 1bsdA1 THR 79 HA -0.30 0.18 0.70 -0.75 4.39 4.21 1bsdA1 THR 79 HB -0.17 0.01 0.04 -0.04 4.32 4.15 1bsdA1 THR 79 HG23 -0.11 -0.00 -0.23 -0.04 1.22 0.83 1bsdA1 SER 80 H -0.55 0.24 0.23 -0.55 8.46 7.84 1bsdA1 SER 80 HA -0.26 0.08 0.65 -0.75 4.49 4.21 1bsdA1 SER 80 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.92 1bsdA1 SER 80 HB3 -0.14 0.07 -0.37 -0.04 3.93 3.45 1bsdA1 GLY 81 H 0.05 0.07 0.16 -0.55 8.43 8.16 1bsdA1 GLY 81 HA2 0.02 0.13 0.41 -0.51 4.01 4.06 1bsdA1 GLY 81 HA3 0.10 0.15 0.79 -0.51 4.01 4.54 1bsdA1 PHE 82 H 0.40 0.09 0.20 -0.55 8.34 8.47 1bsdA1 PHE 82 HA 0.22 -0.04 0.55 -0.75 4.62 4.59 1bsdA1 PHE 82 HB2 0.11 0.00 0.15 -0.04 3.15 3.37 1bsdA1 PHE 82 HB3 0.13 0.07 0.13 -0.04 3.06 3.35 1bsdA1 PHE 82 HD2 0.10 -0.01 0.11 -0.04 7.28 7.44 1bsdA1 PHE 82 HE2 0.05 0.02 -0.00 -0.04 7.38 7.41 1bsdA1 PHE 82 HZ 0.04 0.17 -0.06 -0.04 7.32 7.43 1bsdA1 ARG 83 H 0.33 0.05 0.17 -0.55 8.46 8.45 1bsdA1 ARG 83 HA 0.20 0.04 0.43 -0.75 4.34 4.26 1bsdA1 ARG 83 HB2 0.20 0.02 0.08 -0.04 1.90 2.16 1bsdA1 ARG 83 HB3 0.07 0.04 0.06 -0.04 1.80 1.92 1bsdA1 ARG 83 HG2 -0.26 0.02 0.03 -0.04 1.67 1.41 1bsdA1 ARG 83 HG3 0.15 -0.06 0.11 -0.04 1.67 1.84 1bsdA1 ARG 83 HD2 -0.17 -0.04 0.01 -0.04 3.22 2.98 1bsdA1 ARG 83 HD3 0.21 0.01 0.03 -0.04 3.22 3.42 1bsdA1 ASN 84 H 0.20 0.05 0.11 -0.55 8.53 8.34 1bsdA1 ASN 84 HA 0.13 0.14 0.51 -0.75 4.76 4.79 1bsdA1 ASN 84 HB2 0.08 -0.08 0.21 -0.04 2.88 3.05 1bsdA1 ASN 84 HB3 0.12 0.10 0.11 -0.04 2.79 3.08 1bsdA1 ASN 84 HD21 0.05 0.40 -0.09 -0.04 7.03 7.35 1bsdA1 ASN 84 HD22 0.06 0.07 0.01 -0.04 7.74 7.83 1bsdA1 SER 85 H 0.08 0.13 0.15 -0.55 8.46 8.27 1bsdA1 SER 85 HA 0.08 0.23 0.75 -0.75 4.49 4.80 1bsdA1 SER 85 HB2 0.06 0.10 -0.05 -0.04 3.95 4.02 1bsdA1 SER 85 HB3 0.05 -0.29 -0.16 -0.04 3.93 3.49 1bsdA1 ASP 86 H 0.04 0.10 0.06 -0.55 8.40 8.05 1bsdA1 ASP 86 HA 0.12 0.25 1.02 -0.75 4.63 5.26 1bsdA1 ASP 86 HB2 -0.07 0.20 0.15 -0.04 2.71 2.95 1bsdA1 ASP 86 HB3 0.24 0.02 0.16 -0.04 2.70 3.08 1bsdA1 ARG 87 H 0.17 0.67 0.48 -0.55 8.46 9.22 1bsdA1 ARG 87 HA -0.01 0.29 1.05 -0.75 4.34 4.92 1bsdA1 ARG 87 HB2 -0.15 -0.11 -0.08 -0.04 1.90 1.52 1bsdA1 ARG 87 HB3 -0.01 0.03 0.03 -0.04 1.80 1.81 1bsdA1 ARG 87 HG2 -0.43 -0.06 -0.52 -0.04 1.67 0.63 1bsdA1 ARG 87 HG3 -0.86 -0.04 -0.17 -0.04 1.67 0.55 1bsdA1 ARG 87 HD2 0.03 -0.07 -0.22 -0.04 3.22 2.92 1bsdA1 ARG 87 HD3 -0.06 0.19 -0.05 -0.04 3.22 3.26 1bsdA1 ILE 88 H 0.09 0.64 0.41 -0.55 8.25 8.84 1bsdA1 ILE 88 HA 0.32 0.28 0.95 -0.75 4.18 4.98 1bsdA1 ILE 88 HB 0.17 -0.07 -0.05 -0.04 1.89 1.90 1bsdA1 ILE 88 HG12 0.24 0.01 -0.12 -0.04 1.49 1.58 1bsdA1 ILE 88 HG13 0.30 0.18 0.13 -0.04 1.21 1.77 1bsdA1 ILE 88 HG23 0.04 0.01 -0.12 -0.04 0.93 0.83 1bsdA1 ILE 88 HD13 0.18 -0.03 -0.08 -0.04 0.88 0.91 1bsdA1 LEU 89 H 0.27 0.64 0.30 -0.55 8.37 9.04 1bsdA1 LEU 89 HA 0.16 0.32 0.88 -0.75 4.35 4.96 1bsdA1 LEU 89 HB2 0.05 -0.07 -0.07 -0.04 1.64 1.51 1bsdA1 LEU 89 HB3 -0.17 0.03 -0.11 -0.04 1.64 1.35 1bsdA1 LEU 89 HG -0.72 -0.02 -0.21 -0.04 1.64 0.65 1bsdA1 LEU 89 HD13 -0.58 0.02 -0.16 -0.04 0.93 0.17 1bsdA1 LEU 89 HD23 0.05 0.01 -0.42 -0.04 0.89 0.48 1bsdA1 TYR 90 H 0.09 0.70 0.34 -0.55 8.29 8.87 1bsdA1 TYR 90 HA 0.27 0.34 0.88 -0.75 4.56 5.29 1bsdA1 TYR 90 HB2 0.17 0.12 0.01 -0.04 3.06 3.32 1bsdA1 TYR 90 HB3 0.21 -0.03 -0.16 -0.04 2.98 2.96 1bsdA1 TYR 90 HD2 0.07 0.04 -0.28 -0.04 7.15 6.94 1bsdA1 TYR 90 HE2 0.05 0.00 -0.31 -0.04 6.85 6.55 1bsdA1 SER 91 H -0.23 0.44 0.27 -0.55 8.46 8.40 1bsdA1 SER 91 HA -1.00 0.46 1.04 -0.75 4.49 4.25 1bsdA1 SER 91 HB2 -1.09 -0.05 0.11 -0.04 3.95 2.87 1bsdA1 SER 91 HB3 -2.84 0.07 -0.03 -0.04 3.93 1.09 1bsdA1 SER 92 H -0.67 0.47 0.37 -0.55 8.46 8.09 1bsdA1 SER 92 HA -0.70 0.13 0.45 -0.75 4.49 3.62 1bsdA1 SER 92 HB2 -0.32 0.09 0.17 -0.04 3.95 3.84 1bsdA1 SER 92 HB3 -0.34 0.03 0.20 -0.04 3.93 3.77 1bsdA1 ASP 93 H -0.60 -0.05 -0.41 -0.55 8.40 6.80 1bsdA1 ASP 93 HA -0.47 0.32 0.98 -0.75 4.63 4.71 1bsdA1 ASP 93 HB2 -0.08 0.04 0.16 -0.04 2.71 2.78 1bsdA1 ASP 93 HB3 -0.18 0.04 -0.02 -0.04 2.70 2.51 1bsdA1 TRP 94 H -0.95 0.57 -0.38 -0.55 7.97 6.67 1bsdA1 TRP 94 HA 0.06 0.11 0.31 -0.75 4.62 4.34 1bsdA1 TRP 94 HB2 0.05 0.09 -0.13 -0.04 3.23 3.20 1bsdA1 TRP 94 HB3 0.12 -0.02 0.06 -0.04 3.23 3.35 1bsdA1 TRP 94 HD1 -0.09 0.00 -0.21 -0.04 7.22 6.88 1bsdA1 TRP 94 HE1 -0.27 -0.02 0.00 -0.04 10.20 9.87 1bsdA1 TRP 94 HE3 0.18 -0.08 -0.10 -0.04 7.59 7.56 1bsdA1 TRP 94 HZ2 -0.04 -0.01 0.02 -0.04 7.44 7.38 1bsdA1 TRP 94 HZ3 0.17 -0.12 -0.18 -0.04 7.13 6.96 1bsdA1 TRP 94 HH2 0.16 0.11 -0.14 -0.04 7.19 7.28 1bsdA1 LEU 95 H -0.12 -0.09 -0.06 -0.55 8.37 7.55 1bsdA1 LEU 95 HA 0.20 0.17 0.59 -0.75 4.35 4.55 1bsdA1 LEU 95 HB2 0.39 -0.08 -0.07 -0.04 1.64 1.84 1bsdA1 LEU 95 HB3 0.45 0.06 0.06 -0.04 1.64 2.16 1bsdA1 LEU 95 HG -0.13 -0.10 -0.08 -0.04 1.64 1.29 1bsdA1 LEU 95 HD13 0.36 0.01 -0.06 -0.04 0.93 1.21 1bsdA1 LEU 95 HD23 0.10 0.03 -0.10 -0.04 0.89 0.87 1bsdA1 VAL 96 H 0.20 0.56 0.22 -0.55 8.24 8.66 1bsdA1 VAL 96 HA 0.46 0.34 1.11 -0.75 4.13 5.28 1bsdA1 VAL 96 HB 0.33 0.06 0.08 -0.04 2.12 2.55 1bsdA1 VAL 96 HG13 0.19 0.01 -0.15 -0.04 0.97 0.98 1bsdA1 VAL 96 HG23 0.20 -0.03 -0.09 -0.04 0.95 0.98 1bsdA1 TYR 97 H 0.42 0.85 0.44 -0.55 8.29 9.45 1bsdA1 TYR 97 HA 0.08 0.21 1.10 -0.75 4.56 5.19 1bsdA1 TYR 97 HB2 -0.15 -0.01 -0.02 -0.04 3.06 2.84 1bsdA1 TYR 97 HB3 0.01 -0.05 -0.01 -0.04 2.98 2.88 1bsdA1 TYR 97 HD2 0.15 -0.06 -0.40 -0.04 7.15 6.80 1bsdA1 TYR 97 HE2 0.16 0.02 -0.10 -0.04 6.85 6.90 1bsdA1 LYS 98 H 0.15 0.45 0.36 -0.55 8.42 8.83 1bsdA1 LYS 98 HA 0.19 0.23 0.91 -0.75 4.32 4.90 1bsdA1 LYS 98 HB2 -0.65 0.02 0.13 -0.04 1.87 1.34 1bsdA1 LYS 98 HB3 -0.05 0.04 -0.06 -0.04 1.79 1.68 1bsdA1 LYS 98 HG2 -0.47 -0.03 -0.08 -0.04 1.46 0.84 1bsdA1 LYS 98 HG3 -0.17 0.18 0.02 -0.04 1.46 1.44 1bsdA1 LYS 98 HD2 -0.24 0.02 -0.08 -0.04 1.69 1.35 1bsdA1 LYS 98 HD3 -0.31 -0.04 -0.35 -0.04 1.68 0.93 1bsdA1 LYS 98 HE2 -0.53 -0.02 -0.12 -0.04 2.99 2.28 1bsdA1 LYS 98 HE3 -1.75 -0.02 -0.07 -0.04 2.99 1.11 1bsdA1 THR 99 H 0.12 0.63 0.42 -0.55 8.28 8.90 1bsdA1 THR 99 HA -0.14 0.20 0.84 -0.75 4.39 4.54 1bsdA1 THR 99 HB -0.53 0.25 0.02 -0.04 4.32 4.01 1bsdA1 THR 99 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.07 1bsdA1 THR 100 H -0.10 0.22 0.17 -0.55 8.28 8.02 1bsdA1 THR 100 HA 0.08 0.09 0.66 -0.75 4.39 4.46 1bsdA1 THR 100 HB 0.07 0.02 0.15 -0.04 4.32 4.51 1bsdA1 THR 100 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1bsdA1 ASP 101 H -0.12 -0.02 0.08 -0.55 8.40 7.79 1bsdA1 ASP 101 HA 0.00 0.29 0.84 -0.75 4.63 5.01 1bsdA1 ASP 101 HB2 -0.02 0.09 0.19 -0.04 2.71 2.93 1bsdA1 ASP 101 HB3 -0.04 0.10 -0.12 -0.04 2.70 2.60 1bsdA1 HIS 102 H -0.07 0.47 0.03 -0.55 8.41 8.29 1bsdA1 HIS 102 HA -0.22 0.09 0.29 -0.75 4.63 4.04 1bsdA1 HIS 102 HB2 0.01 -0.03 -0.23 -0.04 3.26 2.98 1bsdA1 HIS 102 HB3 0.06 0.11 0.22 -0.04 3.20 3.54 1bsdA1 HIS 102 HD2 0.05 0.06 -0.09 -0.04 6.97 6.95 1bsdA1 HIS 102 HE1 0.22 -0.02 -0.03 -0.04 7.75 7.87 1bsdA1 TYR 103 H -0.39 0.01 -0.07 -0.55 8.29 7.29 1bsdA1 TYR 103 HA -0.46 -0.01 0.16 -0.75 4.56 3.50 1bsdA1 TYR 103 HB2 0.09 0.21 0.03 -0.04 3.06 3.35 1bsdA1 TYR 103 HB3 0.25 -0.06 0.06 -0.04 2.98 3.19 1bsdA1 TYR 103 HD2 -0.18 0.12 -0.29 -0.04 7.15 6.76 1bsdA1 TYR 103 HE2 -0.27 0.02 -0.13 -0.04 6.85 6.43 1bsdA1 GLN 104 H -0.13 0.05 -0.52 -0.55 8.47 7.32 1bsdA1 GLN 104 HA -0.01 0.11 0.50 -0.75 4.36 4.20 1bsdA1 GLN 104 HB2 -0.08 -0.12 0.10 -0.04 2.15 2.02 1bsdA1 GLN 104 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 1bsdA1 GLN 104 HG2 0.04 0.53 0.10 -0.04 2.40 3.03 1bsdA1 GLN 104 HG3 0.02 -0.06 0.06 -0.04 2.39 2.36 1bsdA1 GLN 104 HE21 0.14 -0.08 -0.13 -0.04 6.97 6.87 1bsdA1 GLN 104 HE22 0.17 0.48 -0.18 -0.04 7.69 8.12 1bsdA1 THR 105 H -0.35 0.01 0.02 -0.55 8.28 7.41 1bsdA1 THR 105 HA -0.20 0.20 0.68 -0.75 4.39 4.32 1bsdA1 THR 105 HB -0.06 0.08 0.05 -0.04 4.32 4.35 1bsdA1 THR 105 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1bsdA1 PHE 106 H 0.09 0.28 0.16 -0.55 8.34 8.31 1bsdA1 PHE 106 HA -0.00 0.37 0.99 -0.75 4.62 5.23 1bsdA1 PHE 106 HB2 -0.03 0.09 -0.09 -0.04 3.15 3.08 1bsdA1 PHE 106 HB3 0.10 -0.07 -0.05 -0.04 3.06 3.00 1bsdA1 PHE 106 HD2 -0.08 0.03 -0.30 -0.04 7.28 6.88 1bsdA1 PHE 106 HE2 -0.10 -0.01 -0.23 -0.04 7.38 7.01 1bsdA1 PHE 106 HZ 0.09 0.02 -0.15 -0.04 7.32 7.24 1bsdA1 THR 107 H 0.20 0.44 0.36 -0.55 8.28 8.73 1bsdA1 THR 107 HA 0.08 0.16 0.85 -0.75 4.39 4.72 1bsdA1 THR 107 HB -0.08 -0.06 0.06 -0.04 4.32 4.20 1bsdA1 THR 107 HG23 -0.06 0.06 -0.06 -0.04 1.22 1.12 1bsdA1 LYS 108 H -0.10 0.15 0.16 -0.55 8.42 8.08 1bsdA1 LYS 108 HA -1.32 0.09 0.66 -0.75 4.32 3.00 1bsdA1 LYS 108 HB2 -0.48 0.01 0.14 -0.04 1.87 1.50 1bsdA1 LYS 108 HB3 -0.18 -0.00 0.17 -0.04 1.79 1.74 1bsdA1 LYS 108 HG2 -0.20 -0.04 -0.15 -0.04 1.46 1.03 1bsdA1 LYS 108 HG3 -0.47 0.08 0.12 -0.04 1.46 1.16 1bsdA1 LYS 108 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1bsdA1 LYS 108 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1bsdA1 LYS 108 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1bsdA1 LYS 108 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.84 1bsdA1 ILE 109 H -0.25 0.67 0.45 -0.55 8.25 8.57 1bsdA1 ILE 109 HA -0.08 0.15 0.79 -0.75 4.18 4.29 1bsdA1 ILE 109 HB -0.02 -0.05 0.04 -0.04 1.89 1.83 1bsdA1 ILE 109 HG12 0.00 -0.03 -0.31 -0.04 1.49 1.11 1bsdA1 ILE 109 HG13 0.04 0.06 -0.27 -0.04 1.21 1.01 1bsdA1 ILE 109 HG23 -0.12 0.02 -0.22 -0.04 0.93 0.57 1bsdA1 ILE 109 HD13 0.13 -0.02 -0.16 -0.04 0.88 0.78 1bsdA1 ARG 110 H -0.07 0.37 0.21 -0.55 8.46 8.42 1bsdA1 ARG 110 HA 0.02 0.21 0.40 -0.75 4.34 4.21 1bsdA1 ARG 110 HB2 0.11 -0.05 0.07 -0.04 1.90 1.98 1bsdA1 ARG 110 HB3 0.08 0.11 0.11 -0.04 1.80 2.06 1bsdA1 ARG 110 HG2 0.07 -0.11 -0.22 -0.04 1.67 1.37 1bsdA1 ARG 110 HG3 0.07 0.09 -0.05 -0.04 1.67 1.74 1bsdA1 ARG 110 HD2 0.03 -0.00 0.06 -0.04 3.22 3.26 1bsdA1 ARG 110 HD3 0.02 0.33 0.30 -0.04 3.22 3.83