============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 34 0.900 35.296 33.029 20.667 -99.200 -91.000 TRP 35 1.040 29.298 29.949 25.472 -99.200 -91.000 TRP6 35 1.020 27.166 29.070 24.997 -99.200 -91.000 TYR 36 0.840 29.825 37.607 21.264 -99.200 -91.000 HIS 41 0.900 14.837 48.138 22.533 -99.200 -91.000 TYR 50 0.840 40.156 32.052 21.594 -99.200 -91.000 PHE 62 1.000 26.578 35.190 32.879 -99.200 -91.000 PHE 71 1.000 32.712 23.962 22.056 -99.200 -91.000 PHE 83 1.000 15.328 36.227 34.214 -99.200 -91.000 TYR 86 0.840 22.540 34.471 28.309 -99.200 -91.000 PHE 87 1.000 21.932 35.590 19.822 -99.200 -91.000 TRP 94 1.040 35.541 34.290 6.140 -99.200 -91.000 TRP6 94 1.020 34.839 35.770 7.835 -99.200 -91.000 TYR 96 0.840 35.614 34.797 12.603 -99.200 -91.000 PHE 98 1.000 27.428 35.753 15.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c08A1 ASP 1 HA -0.06 -0.02 0.17 -0.75 4.63 3.96 1c08A1 ASP 1 HB2 -0.06 -0.06 -0.16 -0.04 2.71 2.39 1c08A1 ASP 1 HB3 -0.09 0.08 -0.11 -0.04 2.70 2.54 1c08A1 ILE 2 H -0.06 0.16 0.03 -0.55 8.25 7.83 1c08A1 ILE 2 HA -0.02 0.03 0.47 -0.75 4.18 3.90 1c08A1 ILE 2 HB -0.05 0.01 0.06 -0.04 1.89 1.87 1c08A1 ILE 2 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.34 1c08A1 ILE 2 HG13 -0.02 -0.00 -0.07 -0.04 1.21 1.07 1c08A1 ILE 2 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1c08A1 ILE 2 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 1c08A1 VAL 3 H -0.02 0.11 0.25 -0.55 8.24 8.03 1c08A1 VAL 3 HA -0.02 0.20 0.88 -0.75 4.13 4.44 1c08A1 VAL 3 HB -0.00 -0.06 0.13 -0.04 2.12 2.15 1c08A1 VAL 3 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1c08A1 VAL 3 HG23 -0.01 0.06 -0.06 -0.04 0.95 0.89 1c08A1 LEU 4 H -0.01 0.29 0.11 -0.55 8.37 8.22 1c08A1 LEU 4 HA -0.02 0.31 0.87 -0.75 4.35 4.76 1c08A1 LEU 4 HB2 -0.04 0.09 -0.24 -0.04 1.64 1.42 1c08A1 LEU 4 HB3 -0.04 -0.10 -0.22 -0.04 1.64 1.23 1c08A1 LEU 4 HG -0.16 -0.03 -0.30 -0.04 1.64 1.12 1c08A1 LEU 4 HD13 -0.09 0.01 -0.34 -0.04 0.93 0.47 1c08A1 LEU 4 HD23 -0.18 0.01 -0.27 -0.04 0.89 0.42 1c08A1 THR 5 H 0.02 0.74 0.32 -0.55 8.28 8.81 1c08A1 THR 5 HA 0.04 0.11 0.93 -0.75 4.39 4.71 1c08A1 THR 5 HB 0.04 -0.00 0.16 -0.04 4.32 4.47 1c08A1 THR 5 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1c08A1 GLN 6 H 0.06 0.17 0.27 -0.55 8.47 8.41 1c08A1 GLN 6 HA 0.10 0.30 1.02 -0.75 4.36 5.03 1c08A1 GLN 6 HB2 0.08 -0.07 0.01 -0.04 2.15 2.13 1c08A1 GLN 6 HB3 0.13 0.17 -0.14 -0.04 2.02 2.13 1c08A1 GLN 6 HG2 0.09 0.17 0.03 -0.04 2.40 2.65 1c08A1 GLN 6 HG3 0.05 -0.15 -0.10 -0.04 2.39 2.15 1c08A1 GLN 6 HE21 0.21 0.45 -0.02 -0.04 6.97 7.56 1c08A1 GLN 6 HE22 0.30 0.12 -0.14 -0.04 7.69 7.93 1c08A1 SER 7 H 0.11 0.51 0.26 -0.55 8.46 8.79 1c08A1 SER 7 HA 0.05 -0.08 0.57 -0.75 4.49 4.28 1c08A1 SER 7 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 1c08A1 SER 7 HB3 0.06 -0.04 -0.54 -0.04 3.93 3.36 1c08A1 PRO 8 HA 0.03 0.04 0.43 -0.51 4.44 4.44 1c08A1 PRO 8 HB2 0.02 0.05 0.17 -0.04 2.28 2.48 1c08A1 PRO 8 HB3 0.02 0.01 0.20 -0.04 2.02 2.21 1c08A1 PRO 8 HG2 0.02 0.05 -0.24 -0.04 2.03 1.83 1c08A1 PRO 8 HG3 0.02 0.03 0.11 -0.04 2.03 2.14 1c08A1 PRO 8 HD2 0.03 0.09 -0.31 -0.04 3.68 3.46 1c08A1 PRO 8 HD3 0.02 0.13 0.50 -0.04 3.65 4.26 1c08A1 ALA 9 H 0.03 0.11 0.22 -0.55 8.40 8.22 1c08A1 ALA 9 HA 0.03 0.31 0.64 -0.75 4.34 4.57 1c08A1 ALA 9 HB3 0.02 -0.00 0.18 -0.04 1.41 1.57 1c08A1 THR 10 H 0.02 0.11 -0.04 -0.55 8.28 7.83 1c08A1 THR 10 HA 0.03 0.20 1.04 -0.75 4.39 4.91 1c08A1 THR 10 HB 0.02 -0.06 -0.02 -0.04 4.32 4.22 1c08A1 THR 10 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1c08A1 LEU 11 H 0.04 0.71 0.24 -0.55 8.37 8.81 1c08A1 LEU 11 HA 0.02 0.07 0.85 -0.75 4.35 4.54 1c08A1 LEU 11 HB2 0.03 0.03 -0.15 -0.04 1.64 1.50 1c08A1 LEU 11 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1c08A1 LEU 11 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1c08A1 LEU 11 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1c08A1 LEU 11 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1c08A1 SER 12 H 0.02 0.14 0.13 -0.55 8.46 8.21 1c08A1 SER 12 HA 0.04 0.48 0.81 -0.75 4.49 5.06 1c08A1 SER 12 HB2 0.01 -0.05 -0.00 -0.04 3.95 3.87 1c08A1 SER 12 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1c08A1 VAL 13 H 0.08 0.55 0.29 -0.55 8.24 8.62 1c08A1 VAL 13 HA 0.04 0.07 0.68 -0.75 4.13 4.16 1c08A1 VAL 13 HB 0.07 0.01 -0.74 -0.04 2.12 1.42 1c08A1 VAL 13 HG13 0.18 0.00 -0.44 -0.04 0.97 0.68 1c08A1 VAL 13 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1c08A1 THR 14 H 0.04 0.17 0.13 -0.55 8.28 8.07 1c08A1 THR 14 HA 0.08 0.13 0.68 -0.75 4.39 4.52 1c08A1 THR 14 HB 0.02 -0.04 0.06 -0.04 4.32 4.32 1c08A1 THR 14 HG23 0.03 0.08 -0.05 -0.04 1.22 1.23 1c08A1 PRO 15 HA 0.04 0.15 0.24 -0.51 4.44 4.36 1c08A1 PRO 15 HB2 0.06 0.02 0.09 -0.04 2.28 2.41 1c08A1 PRO 15 HB3 0.09 -0.04 0.05 -0.04 2.02 2.07 1c08A1 PRO 15 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1c08A1 PRO 15 HG3 0.37 0.03 0.02 -0.04 2.03 2.41 1c08A1 PRO 15 HD2 0.07 0.11 0.21 -0.04 3.68 4.04 1c08A1 PRO 15 HD3 0.16 0.18 0.33 -0.04 3.65 4.27 1c08A1 GLY 16 H -0.03 0.67 0.17 -0.55 8.43 8.70 1c08A1 GLY 16 HA2 -0.03 -0.00 0.30 -0.51 4.01 3.76 1c08A1 GLY 16 HA3 -0.01 0.09 0.62 -0.51 4.01 4.19 1c08A1 ASN 17 H -0.01 0.59 -0.15 -0.55 8.53 8.41 1c08A1 ASN 17 HA -0.03 0.14 0.82 -0.75 4.76 4.94 1c08A1 ASN 17 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.80 1c08A1 ASN 17 HB3 -0.02 0.02 0.09 -0.04 2.79 2.83 1c08A1 ASN 17 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1c08A1 ASN 17 HD22 0.01 -0.21 0.12 -0.04 7.74 7.62 1c08A1 SER 18 H -0.05 0.16 0.23 -0.55 8.46 8.25 1c08A1 SER 18 HA -0.11 0.25 0.89 -0.75 4.49 4.77 1c08A1 SER 18 HB2 -0.06 -0.01 0.17 -0.04 3.95 4.02 1c08A1 SER 18 HB3 -0.08 0.08 0.05 -0.04 3.93 3.94 1c08A1 VAL 19 H -0.14 0.56 0.31 -0.55 8.24 8.42 1c08A1 VAL 19 HA -0.07 0.22 0.91 -0.75 4.13 4.43 1c08A1 VAL 19 HB -0.09 0.00 -0.02 -0.04 2.12 1.98 1c08A1 VAL 19 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.61 1c08A1 VAL 19 HG23 -0.17 -0.00 -0.18 -0.04 0.95 0.55 1c08A1 SER 20 H -0.08 0.29 0.17 -0.55 8.46 8.29 1c08A1 SER 20 HA -0.14 0.27 1.14 -0.75 4.49 5.00 1c08A1 SER 20 HB2 -0.05 -0.05 0.04 -0.04 3.95 3.86 1c08A1 SER 20 HB3 -0.05 0.04 -0.09 -0.04 3.93 3.79 1c08A1 LEU 21 H -0.20 0.79 0.41 -0.55 8.37 8.82 1c08A1 LEU 21 HA 0.00 0.19 0.87 -0.75 4.35 4.66 1c08A1 LEU 21 HB2 -0.26 -0.09 -0.02 -0.04 1.64 1.23 1c08A1 LEU 21 HB3 0.07 0.06 -0.02 -0.04 1.64 1.70 1c08A1 LEU 21 HG -0.33 0.06 -0.11 -0.04 1.64 1.22 1c08A1 LEU 21 HD13 -0.28 0.00 -0.15 -0.04 0.93 0.47 1c08A1 LEU 21 HD23 -0.14 -0.01 -0.37 -0.04 0.89 0.33 1c08A1 SER 22 H 0.14 0.54 0.34 -0.55 8.46 8.94 1c08A1 SER 22 HA 0.27 0.27 0.98 -0.75 4.49 5.26 1c08A1 SER 22 HB2 0.09 -0.01 -0.08 -0.04 3.95 3.91 1c08A1 SER 22 HB3 0.09 0.15 0.15 -0.04 3.93 4.28 1c08A1 CYS 23 H 0.30 0.57 0.31 -0.55 8.50 9.13 1c08A1 CYS 23 HA 0.11 0.19 0.75 -0.75 4.58 4.87 1c08A1 CYS 23 HB2 -0.14 0.01 -0.18 -0.04 2.97 2.63 1c08A1 CYS 23 HB3 0.05 0.00 -0.02 -0.04 2.97 2.97 1c08A1 ARG 24 H 0.07 0.62 0.30 -0.55 8.46 8.91 1c08A1 ARG 24 HA 0.15 0.34 1.14 -0.75 4.34 5.21 1c08A1 ARG 24 HB2 0.07 -0.05 0.02 -0.04 1.90 1.90 1c08A1 ARG 24 HB3 0.06 -0.03 0.13 -0.04 1.80 1.92 1c08A1 ARG 24 HG2 0.05 0.14 -0.34 -0.04 1.67 1.48 1c08A1 ARG 24 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 1c08A1 ARG 24 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.13 1c08A1 ARG 24 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.11 1c08A1 ALA 25 H 0.13 0.55 0.33 -0.55 8.40 8.86 1c08A1 ALA 25 HA 0.01 0.24 0.79 -0.75 4.34 4.63 1c08A1 ALA 25 HB3 0.05 -0.02 0.03 -0.04 1.41 1.44 1c08A1 SER 26 H 0.01 0.50 0.35 -0.55 8.46 8.77 1c08A1 SER 26 HA 0.02 0.07 0.35 -0.75 4.49 4.17 1c08A1 SER 26 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 1c08A1 SER 26 HB3 0.01 0.01 0.18 -0.04 3.93 4.08 1c08A1 GLN 27 H 0.02 0.22 -0.28 -0.55 8.47 7.89 1c08A1 GLN 27 HA 0.02 0.10 0.59 -0.75 4.36 4.31 1c08A1 GLN 27 HB2 0.01 -0.06 -0.20 -0.04 2.15 1.86 1c08A1 GLN 27 HB3 0.02 0.08 -0.34 -0.04 2.02 1.73 1c08A1 GLN 27 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 1c08A1 GLN 27 HG3 0.01 0.05 0.03 -0.04 2.39 2.44 1c08A1 GLN 27 HE21 0.02 0.00 -0.07 -0.04 6.97 6.87 1c08A1 GLN 27 HE22 0.02 0.04 -0.05 -0.04 7.69 7.65 1c08A1 SER 28 H 0.03 0.12 0.07 -0.55 8.46 8.13 1c08A1 SER 28 HA 0.07 0.14 0.06 -0.75 4.49 4.00 1c08A1 SER 28 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 1c08A1 SER 28 HB3 0.03 0.05 0.15 -0.04 3.93 4.12 1c08A1 ILE 29 H 0.13 0.57 0.32 -0.55 8.25 8.72 1c08A1 ILE 29 HA 0.04 0.20 0.72 -0.75 4.18 4.39 1c08A1 ILE 29 HB -0.03 -0.13 0.20 -0.04 1.89 1.89 1c08A1 ILE 29 HG12 0.15 0.26 0.05 -0.04 1.49 1.91 1c08A1 ILE 29 HG13 0.12 -0.07 -0.33 -0.04 1.21 0.88 1c08A1 ILE 29 HG23 -0.00 0.09 -0.16 -0.04 0.93 0.82 1c08A1 ILE 29 HD13 -0.34 0.01 -0.21 -0.04 0.88 0.29 1c08A1 GLY 30 H 0.10 0.03 0.13 -0.55 8.43 8.14 1c08A1 GLY 30 HA2 0.08 0.04 0.41 -0.51 4.01 4.03 1c08A1 GLY 30 HA3 0.08 0.10 0.44 -0.51 4.01 4.11 1c08A1 ASN 31 H 0.10 0.18 0.20 -0.55 8.53 8.46 1c08A1 ASN 31 HA 0.33 0.21 0.67 -0.75 4.76 5.21 1c08A1 ASN 31 HB2 0.16 0.16 0.10 -0.04 2.88 3.26 1c08A1 ASN 31 HB3 0.11 -0.05 -0.01 -0.04 2.79 2.81 1c08A1 ASN 31 HD21 -0.09 -0.01 0.03 -0.04 7.03 6.92 1c08A1 ASN 31 HD22 0.05 0.07 0.08 -0.04 7.74 7.90 1c08A1 ASN 32 H 0.04 0.57 -0.17 -0.55 8.53 8.42 1c08A1 ASN 32 HA 0.05 0.09 0.46 -0.75 4.76 4.61 1c08A1 ASN 32 HB2 -0.01 0.14 0.27 -0.04 2.88 3.23 1c08A1 ASN 32 HB3 0.00 -0.15 0.07 -0.04 2.79 2.66 1c08A1 ASN 32 HD21 0.07 -0.03 0.02 -0.04 7.03 7.05 1c08A1 ASN 32 HD22 0.06 0.31 0.09 -0.04 7.74 8.17 1c08A1 LEU 33 H -0.45 0.52 0.10 -0.55 8.37 7.99 1c08A1 LEU 33 HA -0.73 0.28 0.86 -0.75 4.35 4.00 1c08A1 LEU 33 HB2 -1.12 -0.05 -0.54 -0.04 1.64 -0.11 1c08A1 LEU 33 HB3 -0.84 0.00 -0.16 -0.04 1.64 0.61 1c08A1 LEU 33 HG -1.82 0.02 -0.30 -0.04 1.64 -0.50 1c08A1 LEU 33 HD13 -0.83 0.02 -0.31 -0.04 0.93 -0.23 1c08A1 LEU 33 HD23 -0.61 0.01 -0.27 -0.04 0.89 -0.03 1c08A1 HIS 34 H -0.57 0.60 0.38 -0.55 8.41 8.28 1c08A1 HIS 34 HA -0.16 0.17 0.90 -0.75 4.63 4.79 1c08A1 HIS 34 HB2 -0.18 0.01 -0.02 -0.04 3.26 3.02 1c08A1 HIS 34 HB3 -0.28 0.13 0.19 -0.04 3.20 3.20 1c08A1 HIS 34 HD2 -0.31 0.13 -0.14 -0.04 6.97 6.60 1c08A1 HIS 34 HE1 -1.56 0.04 -0.05 -0.04 7.75 6.13 1c08A1 TRP 35 H 0.10 0.53 0.35 -0.55 7.97 8.41 1c08A1 TRP 35 HA 0.12 0.33 1.18 -0.75 4.62 5.50 1c08A1 TRP 35 HB2 -0.01 -0.11 0.09 -0.04 3.23 3.16 1c08A1 TRP 35 HB3 0.09 0.07 -0.07 -0.04 3.23 3.27 1c08A1 TRP 35 HD1 -0.00 -0.01 -0.26 -0.04 7.22 6.92 1c08A1 TRP 35 HE1 0.07 0.07 -0.27 -0.04 10.20 10.04 1c08A1 TRP 35 HE3 0.17 0.08 -0.29 -0.04 7.59 7.52 1c08A1 TRP 35 HZ2 0.11 0.03 -0.52 -0.04 7.44 7.03 1c08A1 TRP 35 HZ3 0.10 0.02 -0.31 -0.04 7.13 6.89 1c08A1 TRP 35 HH2 0.07 0.03 -0.57 -0.04 7.19 6.68 1c08A1 TYR 36 H 0.54 0.83 0.45 -0.55 8.29 9.56 1c08A1 TYR 36 HA 0.12 0.24 1.25 -0.75 4.56 5.41 1c08A1 TYR 36 HB2 0.27 -0.03 -0.03 -0.04 3.06 3.22 1c08A1 TYR 36 HB3 0.12 0.03 -0.17 -0.04 2.98 2.92 1c08A1 TYR 36 HD2 0.13 0.03 -0.45 -0.04 7.15 6.82 1c08A1 TYR 36 HE2 0.03 -0.00 -0.21 -0.04 6.85 6.62 1c08A1 GLN 37 H 0.10 0.71 0.39 -0.55 8.47 9.12 1c08A1 GLN 37 HA -0.39 0.29 1.04 -0.75 4.36 4.55 1c08A1 GLN 37 HB2 -0.30 -0.01 -0.04 -0.04 2.15 1.75 1c08A1 GLN 37 HB3 -0.13 0.01 0.10 -0.04 2.02 1.95 1c08A1 GLN 37 HG2 -0.15 -0.08 -0.41 -0.04 2.40 1.73 1c08A1 GLN 37 HG3 -0.45 0.07 -0.15 -0.04 2.39 1.83 1c08A1 GLN 37 HE21 0.17 -0.05 -0.06 -0.04 6.97 6.99 1c08A1 GLN 37 HE22 0.16 0.08 -0.10 -0.04 7.69 7.79 1c08A1 GLN 38 H -0.21 0.79 0.28 -0.55 8.47 8.79 1c08A1 GLN 38 HA 0.01 0.21 1.00 -0.75 4.36 4.83 1c08A1 GLN 38 HB2 0.14 -0.05 -0.18 -0.04 2.15 2.02 1c08A1 GLN 38 HB3 0.21 -0.08 0.07 -0.04 2.02 2.18 1c08A1 GLN 38 HG2 0.04 0.00 -0.25 -0.04 2.40 2.15 1c08A1 GLN 38 HG3 0.02 0.16 -0.14 -0.04 2.39 2.39 1c08A1 GLN 38 HE21 -0.05 -0.16 0.03 -0.04 6.97 6.75 1c08A1 GLN 38 HE22 -0.00 1.03 0.21 -0.04 7.69 8.88 1c08A1 LYS 39 H -0.01 0.20 0.01 -0.55 8.42 8.07 1c08A1 LYS 39 HA -0.01 0.11 0.75 -0.75 4.32 4.42 1c08A1 LYS 39 HB2 0.01 0.01 -0.01 -0.04 1.87 1.83 1c08A1 LYS 39 HB3 0.02 -0.01 0.06 -0.04 1.79 1.81 1c08A1 LYS 39 HG2 0.00 0.11 -0.04 -0.04 1.46 1.49 1c08A1 LYS 39 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.28 1c08A1 LYS 39 HD2 0.04 -0.09 0.04 -0.04 1.69 1.64 1c08A1 LYS 39 HD3 0.05 0.25 0.01 -0.04 1.68 1.95 1c08A1 LYS 39 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1c08A1 LYS 39 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 1c08A1 SER 40 H -0.01 0.15 0.11 -0.55 8.46 8.16 1c08A1 SER 40 HA -0.11 0.02 0.36 -0.75 4.49 4.00 1c08A1 SER 40 HB2 -0.08 0.00 0.13 -0.04 3.95 3.96 1c08A1 SER 40 HB3 -0.18 0.02 0.04 -0.04 3.93 3.78 1c08A1 HIS 41 H -0.12 0.09 0.18 -0.55 8.41 8.02 1c08A1 HIS 41 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 1c08A1 HIS 41 HB2 0.01 0.20 0.01 -0.04 3.26 3.45 1c08A1 HIS 41 HB3 0.00 -0.03 0.19 -0.04 3.20 3.32 1c08A1 HIS 41 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 1c08A1 HIS 41 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1c08A1 GLU 42 H 0.06 0.26 0.04 -0.55 8.60 8.41 1c08A1 GLU 42 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 1c08A1 GLU 42 HB2 0.03 -0.01 -0.38 -0.04 2.09 1.68 1c08A1 GLU 42 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1c08A1 GLU 42 HG2 0.03 -0.10 0.12 -0.04 2.34 2.35 1c08A1 GLU 42 HG3 0.05 0.47 0.05 -0.04 2.34 2.87 1c08A1 SER 43 H 0.02 0.08 0.11 -0.55 8.46 8.11 1c08A1 SER 43 HA -0.02 0.10 0.64 -0.75 4.49 4.46 1c08A1 SER 43 HB2 -0.01 0.06 0.14 -0.04 3.95 4.11 1c08A1 SER 43 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1c08A1 PRO 44 HA 0.05 0.24 0.59 -0.51 4.44 4.81 1c08A1 PRO 44 HB2 -0.05 -0.04 -0.11 -0.04 2.28 2.04 1c08A1 PRO 44 HB3 -0.07 0.00 -0.05 -0.04 2.02 1.87 1c08A1 PRO 44 HG2 -0.24 0.00 0.02 -0.04 2.03 1.77 1c08A1 PRO 44 HG3 -0.18 0.06 0.03 -0.04 2.03 1.90 1c08A1 PRO 44 HD2 -0.05 0.05 0.19 -0.04 3.68 3.83 1c08A1 PRO 44 HD3 -0.07 0.12 0.23 -0.04 3.65 3.89 1c08A1 ARG 45 H 0.13 0.60 0.35 -0.55 8.46 8.99 1c08A1 ARG 45 HA 0.09 0.10 0.81 -0.75 4.34 4.59 1c08A1 ARG 45 HB2 0.02 0.06 -0.00 -0.04 1.90 1.93 1c08A1 ARG 45 HB3 -0.01 -0.08 0.09 -0.04 1.80 1.76 1c08A1 ARG 45 HG2 -0.02 0.16 -0.15 -0.04 1.67 1.62 1c08A1 ARG 45 HG3 0.01 -0.03 0.05 -0.04 1.67 1.67 1c08A1 ARG 45 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1c08A1 ARG 45 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1c08A1 LEU 46 H 0.05 0.14 0.06 -0.55 8.37 8.07 1c08A1 LEU 46 HA -0.54 0.09 0.57 -0.75 4.35 3.72 1c08A1 LEU 46 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.50 1c08A1 LEU 46 HB3 -0.07 0.01 0.10 -0.04 1.64 1.64 1c08A1 LEU 46 HG -0.16 0.03 -0.36 -0.04 1.64 1.10 1c08A1 LEU 46 HD13 -0.51 0.02 -0.08 -0.04 0.93 0.32 1c08A1 LEU 46 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.61 1c08A1 LEU 47 H -0.17 0.76 0.47 -0.55 8.37 8.88 1c08A1 LEU 47 HA -0.14 0.21 0.96 -0.75 4.35 4.63 1c08A1 LEU 47 HB2 -0.03 -0.04 0.00 -0.04 1.64 1.53 1c08A1 LEU 47 HB3 -0.26 -0.01 -0.09 -0.04 1.64 1.24 1c08A1 LEU 47 HG -0.11 0.02 -0.11 -0.04 1.64 1.41 1c08A1 LEU 47 HD13 -0.22 -0.01 -0.21 -0.04 0.93 0.45 1c08A1 LEU 47 HD23 -0.47 0.02 -0.10 -0.04 0.89 0.30 1c08A1 ILE 48 H 0.03 0.23 0.27 -0.55 8.25 8.23 1c08A1 ILE 48 HA 0.05 0.32 0.85 -0.75 4.18 4.64 1c08A1 ILE 48 HB 0.31 -0.15 -0.04 -0.04 1.89 1.97 1c08A1 ILE 48 HG12 0.02 -0.08 -0.42 -0.04 1.49 0.96 1c08A1 ILE 48 HG13 -0.01 0.01 -0.33 -0.04 1.21 0.84 1c08A1 ILE 48 HG23 0.17 0.04 -0.57 -0.04 0.93 0.53 1c08A1 ILE 48 HD13 0.06 0.06 -0.29 -0.04 0.88 0.67 1c08A1 LYS 49 H 0.08 0.75 0.17 -0.55 8.42 8.86 1c08A1 LYS 49 HA 0.12 0.13 1.01 -0.75 4.32 4.84 1c08A1 LYS 49 HB2 0.08 0.11 0.02 -0.04 1.87 2.04 1c08A1 LYS 49 HB3 0.15 -0.00 -0.24 -0.04 1.79 1.66 1c08A1 LYS 49 HG2 -0.28 -0.03 -0.01 -0.04 1.46 1.09 1c08A1 LYS 49 HG3 -0.09 0.01 -0.16 -0.04 1.46 1.19 1c08A1 LYS 49 HD2 0.09 -0.02 -0.06 -0.04 1.69 1.66 1c08A1 LYS 49 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 1c08A1 LYS 49 HE2 0.03 0.04 -0.10 -0.04 2.99 2.92 1c08A1 LYS 49 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.00 1c08A1 TYR 50 H -0.03 0.14 0.11 -0.55 8.29 7.96 1c08A1 TYR 50 HA -0.08 0.15 0.54 -0.75 4.56 4.41 1c08A1 TYR 50 HB2 0.07 0.03 -0.11 -0.04 3.06 3.01 1c08A1 TYR 50 HB3 0.05 -0.00 0.24 -0.04 2.98 3.23 1c08A1 TYR 50 HD2 0.04 0.04 -0.08 -0.04 7.15 7.11 1c08A1 TYR 50 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 1c08A1 ALA 51 H -0.03 0.61 -0.01 -0.55 8.40 8.43 1c08A1 ALA 51 HA 0.21 -0.02 0.21 -0.75 4.34 3.99 1c08A1 ALA 51 HB3 0.31 0.00 -0.15 -0.04 1.41 1.54 1c08A1 SER 52 H 0.16 0.52 -0.05 -0.55 8.46 8.54 1c08A1 SER 52 HA 0.12 0.07 0.43 -0.75 4.49 4.35 1c08A1 SER 52 HB2 0.07 -0.05 0.26 -0.04 3.95 4.20 1c08A1 SER 52 HB3 0.11 0.06 -0.06 -0.04 3.93 3.99 1c08A1 GLN 53 H 0.14 0.68 0.13 -0.55 8.47 8.88 1c08A1 GLN 53 HA 0.08 0.00 0.37 -0.75 4.36 4.06 1c08A1 GLN 53 HB2 0.15 -0.03 0.12 -0.04 2.15 2.36 1c08A1 GLN 53 HB3 0.09 0.02 0.09 -0.04 2.02 2.19 1c08A1 GLN 53 HG2 0.08 -0.02 0.02 -0.04 2.40 2.45 1c08A1 GLN 53 HG3 0.14 0.04 0.12 -0.04 2.39 2.66 1c08A1 GLN 53 HE21 -0.06 -0.04 0.02 -0.04 6.97 6.85 1c08A1 GLN 53 HE22 0.05 0.03 0.06 -0.04 7.69 7.79 1c08A1 SER 54 H 0.05 0.08 0.28 -0.55 8.46 8.32 1c08A1 SER 54 HA 0.05 0.16 0.63 -0.75 4.49 4.57 1c08A1 SER 54 HB2 0.04 0.10 0.14 -0.04 3.95 4.19 1c08A1 SER 54 HB3 0.04 0.07 0.17 -0.04 3.93 4.17 1c08A1 ILE 55 H 0.02 0.34 0.22 -0.55 8.25 8.28 1c08A1 ILE 55 HA 0.02 0.06 0.86 -0.75 4.18 4.37 1c08A1 ILE 55 HB -0.01 0.11 0.04 -0.04 1.89 1.99 1c08A1 ILE 55 HG12 0.01 0.02 -0.28 -0.04 1.49 1.20 1c08A1 ILE 55 HG13 -0.04 -0.00 -0.48 -0.04 1.21 0.65 1c08A1 ILE 55 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.79 1c08A1 ILE 55 HD13 -0.01 -0.02 -0.18 -0.04 0.88 0.63 1c08A1 SER 56 H 0.01 0.10 0.11 -0.55 8.46 8.15 1c08A1 SER 56 HA 0.02 -0.01 0.38 -0.75 4.49 4.13 1c08A1 SER 56 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 1c08A1 SER 56 HB3 0.01 0.01 0.17 -0.04 3.93 4.09 1c08A1 GLY 57 H 0.02 0.11 0.19 -0.55 8.43 8.20 1c08A1 GLY 57 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 1c08A1 GLY 57 HA3 0.01 0.13 0.49 -0.51 4.01 4.13 1c08A1 ILE 58 H 0.02 0.36 -0.01 -0.55 8.25 8.07 1c08A1 ILE 58 HA 0.03 0.15 0.91 -0.75 4.18 4.52 1c08A1 ILE 58 HB -0.04 -0.03 0.17 -0.04 1.89 1.95 1c08A1 ILE 58 HG12 -0.02 0.06 0.14 -0.04 1.49 1.63 1c08A1 ILE 58 HG13 0.04 -0.04 0.11 -0.04 1.21 1.28 1c08A1 ILE 58 HG23 -0.04 0.03 -0.10 -0.04 0.93 0.77 1c08A1 ILE 58 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1c08A1 PRO 59 HA 0.07 -0.02 0.55 -0.51 4.44 4.54 1c08A1 PRO 59 HB2 0.27 -0.01 -0.00 -0.04 2.28 2.50 1c08A1 PRO 59 HB3 0.07 -0.01 0.09 -0.04 2.02 2.12 1c08A1 PRO 59 HG2 0.22 0.04 0.05 -0.04 2.03 2.30 1c08A1 PRO 59 HG3 0.10 0.04 0.07 -0.04 2.03 2.20 1c08A1 PRO 59 HD2 0.18 0.12 0.20 -0.04 3.68 4.14 1c08A1 PRO 59 HD3 0.08 0.23 0.22 -0.04 3.65 4.14 1c08A1 SER 60 H 0.04 0.09 0.21 -0.55 8.46 8.25 1c08A1 SER 60 HA 0.05 0.20 0.44 -0.75 4.49 4.42 1c08A1 SER 60 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 1c08A1 SER 60 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 1c08A1 ARG 61 H -0.04 0.00 -0.20 -0.55 8.46 7.67 1c08A1 ARG 61 HA -0.12 0.04 0.43 -0.75 4.34 3.94 1c08A1 ARG 61 HB2 -0.29 0.06 0.12 -0.04 1.90 1.74 1c08A1 ARG 61 HB3 -0.15 0.00 0.10 -0.04 1.80 1.70 1c08A1 ARG 61 HG2 -0.14 -0.15 -0.03 -0.04 1.67 1.31 1c08A1 ARG 61 HG3 -0.60 0.02 -0.20 -0.04 1.67 0.85 1c08A1 ARG 61 HD2 -0.26 0.29 -0.09 -0.04 3.22 3.11 1c08A1 ARG 61 HD3 -0.14 -0.04 0.01 -0.04 3.22 3.01 1c08A1 PHE 62 H 0.10 0.29 -0.50 -0.55 8.34 7.68 1c08A1 PHE 62 HA -0.11 0.26 0.80 -0.75 4.62 4.82 1c08A1 PHE 62 HB2 -0.03 0.13 0.07 -0.04 3.15 3.28 1c08A1 PHE 62 HB3 -0.07 -0.04 -0.09 -0.04 3.06 2.82 1c08A1 PHE 62 HD2 -0.08 0.09 -0.08 -0.04 7.28 7.17 1c08A1 PHE 62 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.20 1c08A1 PHE 62 HZ 0.08 -0.01 -0.09 -0.04 7.32 7.27 1c08A1 SER 63 H -0.05 0.60 0.36 -0.55 8.46 8.82 1c08A1 SER 63 HA 0.02 0.12 0.43 -0.75 4.49 4.31 1c08A1 SER 63 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1c08A1 SER 63 HB3 -0.01 0.11 -0.05 -0.04 3.93 3.93 1c08A1 GLY 64 H 0.03 0.25 0.21 -0.55 8.43 8.38 1c08A1 GLY 64 HA2 -0.09 0.21 1.18 -0.51 4.01 4.79 1c08A1 GLY 64 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 1c08A1 SER 65 H 0.14 0.55 0.45 -0.55 8.46 9.05 1c08A1 SER 65 HA 0.10 0.19 0.68 -0.75 4.49 4.71 1c08A1 SER 65 HB2 0.03 -0.11 0.12 -0.04 3.95 3.95 1c08A1 SER 65 HB3 0.03 0.08 -0.03 -0.04 3.93 3.96 1c08A1 GLY 66 H 0.03 0.11 0.15 -0.55 8.43 8.18 1c08A1 GLY 66 HA2 -0.13 -0.02 0.42 -0.51 4.01 3.77 1c08A1 GLY 66 HA3 -0.19 0.26 1.10 -0.51 4.01 4.68 1c08A1 SER 67 H -0.50 0.41 0.31 -0.55 8.46 8.13 1c08A1 SER 67 HA -0.11 0.21 0.32 -0.75 4.49 4.15 1c08A1 SER 67 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 1c08A1 SER 67 HB3 0.00 0.15 0.07 -0.04 3.93 4.10 1c08A1 GLY 68 H 0.09 0.56 0.23 -0.55 8.43 8.77 1c08A1 GLY 68 HA2 0.05 -0.14 0.48 -0.51 4.01 3.89 1c08A1 GLY 68 HA3 -0.04 0.10 0.52 -0.51 4.01 4.07 1c08A1 THR 69 H -0.09 0.21 0.34 -0.55 8.28 8.19 1c08A1 THR 69 HA 0.17 0.12 0.75 -0.75 4.39 4.68 1c08A1 THR 69 HB -0.00 -0.10 0.06 -0.04 4.32 4.24 1c08A1 THR 69 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.10 1c08A1 ASP 70 H -0.34 0.26 0.14 -0.55 8.40 7.91 1c08A1 ASP 70 HA 0.02 0.27 1.19 -0.75 4.63 5.35 1c08A1 ASP 70 HB2 -0.13 -0.04 0.19 -0.04 2.71 2.69 1c08A1 ASP 70 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1c08A1 PHE 71 H 0.26 0.59 0.36 -0.55 8.34 8.99 1c08A1 PHE 71 HA 0.13 0.19 1.16 -0.75 4.62 5.35 1c08A1 PHE 71 HB2 0.13 -0.00 -0.06 -0.04 3.15 3.18 1c08A1 PHE 71 HB3 0.31 0.07 -0.07 -0.04 3.06 3.33 1c08A1 PHE 71 HD2 0.05 0.13 -0.38 -0.04 7.28 7.04 1c08A1 PHE 71 HE2 -0.00 0.06 -0.43 -0.04 7.38 6.96 1c08A1 PHE 71 HZ -0.02 0.06 -0.39 -0.04 7.32 6.93 1c08A1 THR 72 H 0.31 0.75 0.42 -0.55 8.28 9.22 1c08A1 THR 72 HA 0.26 0.33 1.21 -0.75 4.39 5.43 1c08A1 THR 72 HB 0.04 -0.07 -0.03 -0.04 4.32 4.21 1c08A1 THR 72 HG23 -0.04 0.04 -0.18 -0.04 1.22 0.99 1c08A1 LEU 73 H -0.39 0.63 0.32 -0.55 8.37 8.39 1c08A1 LEU 73 HA -0.67 0.24 1.01 -0.75 4.35 4.18 1c08A1 LEU 73 HB2 -3.18 -0.02 -0.07 -0.04 1.64 -1.67 1c08A1 LEU 73 HB3 -1.48 -0.06 0.06 -0.04 1.64 0.11 1c08A1 LEU 73 HG -0.44 0.05 -0.35 -0.04 1.64 0.85 1c08A1 LEU 73 HD13 -0.35 0.02 -0.14 -0.04 0.93 0.42 1c08A1 LEU 73 HD23 -0.28 -0.02 -0.18 -0.04 0.89 0.37 1c08A1 SER 74 H -0.21 0.88 0.39 -0.55 8.46 8.97 1c08A1 SER 74 HA -0.20 0.26 1.28 -0.75 4.49 5.08 1c08A1 SER 74 HB2 -0.11 0.01 0.04 -0.04 3.95 3.85 1c08A1 SER 74 HB3 -0.12 -0.03 -0.11 -0.04 3.93 3.63 1c08A1 ILE 75 H -0.21 0.71 0.26 -0.55 8.25 8.46 1c08A1 ILE 75 HA -0.42 0.37 0.92 -0.75 4.18 4.30 1c08A1 ILE 75 HB -0.30 -0.12 0.04 -0.04 1.89 1.47 1c08A1 ILE 75 HG12 -0.40 0.07 -0.27 -0.04 1.49 0.85 1c08A1 ILE 75 HG13 -0.31 -0.06 -0.45 -0.04 1.21 0.36 1c08A1 ILE 75 HG23 -0.63 0.01 -0.31 -0.04 0.93 -0.03 1c08A1 ILE 75 HD13 -0.41 -0.01 -0.19 -0.04 0.88 0.24 1c08A1 ASN 76 H -0.23 0.65 0.13 -0.55 8.53 8.53 1c08A1 ASN 76 HA -0.12 -0.05 0.56 -0.75 4.76 4.40 1c08A1 ASN 76 HB2 -0.12 0.08 0.10 -0.04 2.88 2.90 1c08A1 ASN 76 HB3 -0.13 -0.02 0.13 -0.04 2.79 2.73 1c08A1 ASN 76 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.89 1c08A1 ASN 76 HD22 -0.06 0.03 -0.02 -0.04 7.74 7.64 1c08A1 SER 77 H -0.10 0.05 -0.05 -0.55 8.46 7.81 1c08A1 SER 77 HA -0.09 0.11 -0.12 -0.75 4.49 3.64 1c08A1 SER 77 HB2 -0.07 -0.05 -0.01 -0.04 3.95 3.78 1c08A1 SER 77 HB3 -0.06 0.08 0.03 -0.04 3.93 3.94 1c08A1 VAL 78 H -0.12 0.69 0.03 -0.55 8.24 8.29 1c08A1 VAL 78 HA -0.24 0.05 0.06 -0.75 4.13 3.26 1c08A1 VAL 78 HB -0.29 0.00 -0.07 -0.04 2.12 1.72 1c08A1 VAL 78 HG13 -0.16 0.11 -0.10 -0.04 0.97 0.78 1c08A1 VAL 78 HG23 -0.24 -0.01 -0.39 -0.04 0.95 0.28 1c08A1 GLU 79 H -0.21 0.14 0.14 -0.55 8.60 8.12 1c08A1 GLU 79 HA -0.07 0.19 0.84 -0.75 4.29 4.50 1c08A1 GLU 79 HB2 -0.08 0.01 0.04 -0.04 2.09 2.02 1c08A1 GLU 79 HB3 -0.03 -0.12 0.07 -0.04 1.99 1.87 1c08A1 GLU 79 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 1c08A1 GLU 79 HG3 -0.08 0.24 -0.12 -0.04 2.34 2.33 1c08A1 THR 80 H 0.02 0.18 0.16 -0.55 8.28 8.10 1c08A1 THR 80 HA 0.26 0.10 0.25 -0.75 4.39 4.26 1c08A1 THR 80 HB 0.10 0.02 0.10 -0.04 4.32 4.50 1c08A1 THR 80 HG23 0.26 0.02 0.07 -0.04 1.22 1.52 1c08A1 GLU 81 H 0.01 0.05 -0.16 -0.55 8.60 7.95 1c08A1 GLU 81 HA 0.07 0.14 0.44 -0.75 4.29 4.19 1c08A1 GLU 81 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 1c08A1 GLU 81 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 1c08A1 GLU 81 HG2 0.02 -0.11 -0.15 -0.04 2.34 2.06 1c08A1 GLU 81 HG3 0.07 0.08 -0.26 -0.04 2.34 2.19 1c08A1 ASP 82 H -0.17 0.35 -0.49 -0.55 8.40 7.54 1c08A1 ASP 82 HA 0.15 0.11 0.56 -0.75 4.63 4.70 1c08A1 ASP 82 HB2 -0.36 0.10 -0.06 -0.04 2.71 2.35 1c08A1 ASP 82 HB3 0.02 -0.00 -0.04 -0.04 2.70 2.63 1c08A1 PHE 83 H -0.08 0.26 -0.19 -0.55 8.34 7.79 1c08A1 PHE 83 HA 0.12 0.07 0.54 -0.75 4.62 4.60 1c08A1 PHE 83 HB2 0.04 0.01 0.18 -0.04 3.15 3.34 1c08A1 PHE 83 HB3 0.04 0.04 0.17 -0.04 3.06 3.27 1c08A1 PHE 83 HD2 0.04 0.16 -0.19 -0.04 7.28 7.24 1c08A1 PHE 83 HE2 0.01 -0.02 -0.24 -0.04 7.38 7.09 1c08A1 PHE 83 HZ 0.00 0.01 -0.16 -0.04 7.32 7.13 1c08A1 GLY 84 H 0.25 0.43 0.42 -0.55 8.43 8.98 1c08A1 GLY 84 HA2 0.06 -0.06 0.29 -0.51 4.01 3.79 1c08A1 GLY 84 HA3 0.01 0.10 0.65 -0.51 4.01 4.26 1c08A1 MET 85 H -0.09 0.69 0.34 -0.55 8.47 8.86 1c08A1 MET 85 HA -0.06 0.27 1.05 -0.75 4.52 5.03 1c08A1 MET 85 HB2 -0.02 0.02 0.15 -0.04 2.15 2.25 1c08A1 MET 85 HB3 -0.55 -0.00 -0.02 -0.04 2.03 1.41 1c08A1 MET 85 HG2 -0.01 -0.07 -0.03 -0.04 2.63 2.48 1c08A1 MET 85 HG3 0.05 -0.01 -0.02 -0.04 2.56 2.54 1c08A1 MET 85 HE3 -0.25 0.04 -0.15 -0.04 2.10 1.70 1c08A1 TYR 86 H -0.09 0.52 0.38 -0.55 8.29 8.55 1c08A1 TYR 86 HA 0.10 0.30 1.08 -0.75 4.56 5.28 1c08A1 TYR 86 HB2 0.07 -0.00 0.08 -0.04 3.06 3.16 1c08A1 TYR 86 HB3 0.24 -0.03 -0.07 -0.04 2.98 3.09 1c08A1 TYR 86 HD2 0.06 0.04 -0.18 -0.04 7.15 7.02 1c08A1 TYR 86 HE2 0.02 0.06 -0.14 -0.04 6.85 6.74 1c08A1 PHE 87 H 0.42 0.71 0.34 -0.55 8.34 9.26 1c08A1 PHE 87 HA 0.19 0.11 1.09 -0.75 4.62 5.26 1c08A1 PHE 87 HB2 0.19 -0.05 -0.00 -0.04 3.15 3.24 1c08A1 PHE 87 HB3 0.19 0.09 0.02 -0.04 3.06 3.32 1c08A1 PHE 87 HD2 0.01 0.10 -0.18 -0.04 7.28 7.17 1c08A1 PHE 87 HE2 -0.05 0.07 -0.15 -0.04 7.38 7.21 1c08A1 PHE 87 HZ -0.06 -0.00 -0.08 -0.04 7.32 7.14 1c08A1 CYS 88 H 0.06 0.06 0.18 -0.55 8.50 8.26 1c08A1 CYS 88 HA -0.40 0.40 1.17 -0.75 4.58 4.98 1c08A1 CYS 88 HB2 -0.83 -0.00 -0.05 -0.04 2.97 2.05 1c08A1 CYS 88 HB3 -1.84 0.03 -0.06 -0.04 2.97 1.07 1c08A1 GLN 89 H -0.36 0.39 0.29 -0.55 8.47 8.25 1c08A1 GLN 89 HA -0.33 0.30 1.15 -0.75 4.36 4.72 1c08A1 GLN 89 HB2 -0.24 -0.01 -0.35 -0.04 2.15 1.51 1c08A1 GLN 89 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.85 1c08A1 GLN 89 HG2 -0.59 0.24 -0.12 -0.04 2.40 1.89 1c08A1 GLN 89 HG3 -1.65 -0.04 -0.22 -0.04 2.39 0.44 1c08A1 GLN 89 HE21 -0.47 -0.07 -0.21 -0.04 6.97 6.19 1c08A1 GLN 89 HE22 -0.45 0.30 -0.37 -0.04 7.69 7.13 1c08A1 GLN 90 H -0.28 0.51 0.33 -0.55 8.47 8.49 1c08A1 GLN 90 HA -0.36 0.33 1.14 -0.75 4.36 4.72 1c08A1 GLN 90 HB2 -0.17 -0.08 0.16 -0.04 2.15 2.02 1c08A1 GLN 90 HB3 -0.24 -0.02 0.02 -0.04 2.02 1.73 1c08A1 GLN 90 HG2 -0.11 -0.00 -0.03 -0.04 2.40 2.22 1c08A1 GLN 90 HG3 -0.16 0.06 0.18 -0.04 2.39 2.43 1c08A1 GLN 90 HE21 -0.00 0.47 0.00 -0.04 6.97 7.40 1c08A1 GLN 90 HE22 -0.09 -0.01 0.17 -0.04 7.69 7.72 1c08A1 SER 91 H -0.20 0.41 0.22 -0.55 8.46 8.35 1c08A1 SER 91 HA -0.53 0.24 0.94 -0.75 4.49 4.39 1c08A1 SER 91 HB2 -0.49 0.00 0.12 -0.04 3.95 3.55 1c08A1 SER 91 HB3 -0.50 0.01 -0.06 -0.04 3.93 3.34 1c08A1 ASN 92 H -0.04 0.10 0.04 -0.55 8.53 8.09 1c08A1 ASN 92 HA 0.08 0.04 0.47 -0.75 4.76 4.59 1c08A1 ASN 92 HB2 -0.00 -0.00 0.21 -0.04 2.88 3.05 1c08A1 ASN 92 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1c08A1 ASN 92 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 1c08A1 ASN 92 HD22 0.04 0.02 -0.19 -0.04 7.74 7.57 1c08A1 SER 93 H 0.11 0.17 -0.19 -0.55 8.46 8.01 1c08A1 SER 93 HA 0.16 0.15 0.79 -0.75 4.49 4.84 1c08A1 SER 93 HB2 0.03 -0.02 -0.14 -0.04 3.95 3.78 1c08A1 SER 93 HB3 0.07 0.09 -0.07 -0.04 3.93 3.98 1c08A1 TRP 94 H 0.27 0.10 0.00 -0.55 7.97 7.79 1c08A1 TRP 94 HA -0.05 0.09 0.61 -0.75 4.62 4.51 1c08A1 TRP 94 HB2 -0.08 0.01 0.06 -0.04 3.23 3.17 1c08A1 TRP 94 HB3 -0.04 0.01 0.18 -0.04 3.23 3.34 1c08A1 TRP 94 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.09 1c08A1 TRP 94 HE1 -0.08 0.01 0.01 -0.04 10.20 10.09 1c08A1 TRP 94 HE3 -0.87 0.07 0.02 -0.04 7.59 6.76 1c08A1 TRP 94 HZ2 -0.11 0.02 0.03 -0.04 7.44 7.34 1c08A1 TRP 94 HZ3 -1.26 0.04 0.06 -0.04 7.13 5.93 1c08A1 TRP 94 HH2 -0.21 0.03 0.04 -0.04 7.19 7.01 1c08A1 PRO 95 HA -3.45 -0.04 0.41 -0.51 4.44 0.86 1c08A1 PRO 95 HB2 -0.82 0.20 -0.04 -0.04 2.28 1.58 1c08A1 PRO 95 HB3 -1.12 -0.03 0.06 -0.04 2.02 0.90 1c08A1 PRO 95 HG2 -0.35 0.03 0.06 -0.04 2.03 1.73 1c08A1 PRO 95 HG3 -0.33 0.02 0.03 -0.04 2.03 1.71 1c08A1 PRO 95 HD2 -0.23 0.12 0.42 -0.04 3.68 3.95 1c08A1 PRO 95 HD3 -0.37 0.05 -0.33 -0.04 3.65 2.96 1c08A1 TYR 96 H -1.15 -0.00 0.18 -0.55 8.29 6.77 1c08A1 TYR 96 HA -0.20 0.21 0.61 -0.75 4.56 4.42 1c08A1 TYR 96 HB2 -0.15 -0.08 0.09 -0.04 3.06 2.88 1c08A1 TYR 96 HB3 -0.22 0.09 0.09 -0.04 2.98 2.90 1c08A1 TYR 96 HD2 0.11 0.10 -0.05 -0.04 7.15 7.27 1c08A1 TYR 96 HE2 0.18 0.04 -0.10 -0.04 6.85 6.92 1c08A1 THR 97 H -0.16 0.24 0.37 -0.55 8.28 8.18 1c08A1 THR 97 HA -0.11 0.17 0.86 -0.75 4.39 4.55 1c08A1 THR 97 HB -0.06 0.01 0.12 -0.04 4.32 4.36 1c08A1 THR 97 HG23 -0.12 0.07 -0.10 -0.04 1.22 1.03 1c08A1 PHE 98 H 0.10 0.21 0.23 -0.55 8.34 8.34 1c08A1 PHE 98 HA -0.07 0.24 1.13 -0.75 4.62 5.17 1c08A1 PHE 98 HB2 -0.09 -0.03 0.04 -0.04 3.15 3.03 1c08A1 PHE 98 HB3 -0.04 0.14 0.06 -0.04 3.06 3.17 1c08A1 PHE 98 HD2 -0.11 0.02 -0.12 -0.04 7.28 7.03 1c08A1 PHE 98 HE2 -0.30 -0.01 -0.15 -0.04 7.38 6.87 1c08A1 PHE 98 HZ -0.26 -0.02 -0.12 -0.04 7.32 6.88 1c08A1 GLY 99 H 0.15 0.43 0.31 -0.55 8.43 8.78 1c08A1 GLY 99 HA2 0.06 0.37 0.70 -0.51 4.01 4.63 1c08A1 GLY 99 HA3 0.06 -0.11 0.31 -0.51 4.01 3.76 1c08A1 GLY 100 H 0.09 0.14 0.30 -0.55 8.43 8.41 1c08A1 GLY 100 HA2 0.14 0.08 0.47 -0.51 4.01 4.19 1c08A1 GLY 100 HA3 0.09 0.01 0.45 -0.51 4.01 4.04 1c08A1 GLY 101 H 0.11 -0.12 -0.29 -0.55 8.43 7.59 1c08A1 GLY 101 HA2 -0.36 0.15 0.42 -0.51 4.01 3.72 1c08A1 GLY 101 HA3 -0.18 0.21 0.85 -0.51 4.01 4.37 1c08A1 THR 102 H -0.11 0.46 0.36 -0.55 8.28 8.43 1c08A1 THR 102 HA 0.02 0.33 0.89 -0.75 4.39 4.87 1c08A1 THR 102 HB 0.13 -0.12 0.04 -0.04 4.32 4.33 1c08A1 THR 102 HG23 0.05 -0.02 -0.40 -0.04 1.22 0.81 1c08A1 LYS 103 H 0.03 0.70 0.30 -0.55 8.42 8.89 1c08A1 LYS 103 HA 0.04 0.16 0.81 -0.75 4.32 4.58 1c08A1 LYS 103 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1c08A1 LYS 103 HB3 0.03 -0.10 0.21 -0.04 1.79 1.88 1c08A1 LYS 103 HG2 0.05 0.00 -0.28 -0.04 1.46 1.19 1c08A1 LYS 103 HG3 0.03 0.01 -0.06 -0.04 1.46 1.39 1c08A1 LYS 103 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1c08A1 LYS 103 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.53 1c08A1 LYS 103 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1c08A1 LYS 103 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1c08A1 LEU 104 H 0.17 0.98 0.42 -0.55 8.37 9.40 1c08A1 LEU 104 HA 0.13 0.22 1.02 -0.75 4.35 4.97 1c08A1 LEU 104 HB2 0.14 -0.01 -0.04 -0.04 1.64 1.70 1c08A1 LEU 104 HB3 0.32 -0.01 0.21 -0.04 1.64 2.12 1c08A1 LEU 104 HG 0.27 -0.04 -0.27 -0.04 1.64 1.56 1c08A1 LEU 104 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 1c08A1 LEU 104 HD23 -0.11 0.03 -0.22 -0.04 0.89 0.54 1c08A1 GLU 105 H 0.14 0.84 0.29 -0.55 8.60 9.32 1c08A1 GLU 105 HA -0.00 0.11 0.93 -0.75 4.29 4.57 1c08A1 GLU 105 HB2 0.02 0.01 -0.12 -0.04 2.09 1.96 1c08A1 GLU 105 HB3 -0.04 0.03 -0.21 -0.04 1.99 1.73 1c08A1 GLU 105 HG2 -0.07 -0.00 0.02 -0.04 2.34 2.24 1c08A1 GLU 105 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20 1c08A1 ILE 106 H -0.67 0.12 0.15 -0.55 8.25 7.30 1c08A1 ILE 106 HA -0.31 0.28 0.66 -0.75 4.18 4.06 1c08A1 ILE 106 HB -1.11 0.06 0.14 -0.04 1.89 0.94 1c08A1 ILE 106 HG12 -0.25 -0.02 0.05 -0.04 1.49 1.22 1c08A1 ILE 106 HG13 -0.21 -0.02 -0.06 -0.04 1.21 0.87 1c08A1 ILE 106 HG23 -1.06 0.00 0.13 -0.04 0.93 -0.04 1c08A1 ILE 106 HD13 -0.05 -0.00 0.06 -0.04 0.88 0.85 1c08A1 LYS 107 H -0.04 0.44 0.03 -0.55 8.42 8.30 1c08A1 LYS 107 HA -0.04 0.15 0.45 -0.75 4.32 4.13 1c08A1 LYS 107 HB2 0.01 -0.09 -0.28 -0.04 1.87 1.47 1c08A1 LYS 107 HB3 -0.00 0.00 -0.09 -0.04 1.79 1.66 1c08A1 LYS 107 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 1c08A1 LYS 107 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.38 1c08A1 LYS 107 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1c08A1 LYS 107 HD3 0.01 0.06 -0.25 -0.04 1.68 1.46 1c08A1 LYS 107 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1c08A1 LYS 107 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84