============================================================================= 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. TRP 14 1.040 26.578 53.083 27.290 -99.200 -91.000 TRP6 14 1.020 28.904 53.488 27.273 -99.200 -91.000 TYR 25 0.840 16.907 23.015 33.238 -99.200 -91.000 PHE 30 1.000 21.042 19.384 35.523 -99.200 -91.000 TYR 32 0.840 20.756 24.922 44.495 -99.200 -91.000 PHE 33 1.000 17.775 24.987 37.220 -99.200 -91.000 TRP 35 1.040 21.969 32.129 37.917 -99.200 -91.000 TRP6 35 1.020 22.926 32.735 35.849 -99.200 -91.000 TYR 36 0.840 28.181 29.344 42.958 -99.200 -91.000 PHE 39 1.000 33.580 40.904 42.220 -99.200 -91.000 PHE 62 1.000 22.714 40.777 41.368 -99.200 -91.000 PHE 65 1.000 12.851 37.856 35.031 -99.200 -91.000 PHE 66 1.000 13.821 27.050 36.480 -99.200 -91.000 HIS 76 0.900 16.666 39.238 33.131 -99.200 -91.000 TYR 88 0.840 27.800 38.662 37.327 -99.200 -91.000 PHE 89 1.000 32.082 30.842 36.433 -99.200 -91.000 PHE 96 1.000 20.117 23.529 49.402 -99.200 -91.000 TRP 104 1.040 29.885 24.905 39.360 -99.200 -91.000 TRP6 104 1.020 30.527 27.070 40.035 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b88A1 MET 1 HA 0.02 -0.07 0.17 -0.75 4.52 3.88 1b88A1 MET 1 HB2 0.01 -0.05 -0.04 -0.04 2.15 2.04 1b88A1 MET 1 HB3 0.01 0.04 -0.12 -0.04 2.03 1.92 1b88A1 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.62 1b88A1 MET 1 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 1b88A1 MET 1 HE3 -0.02 0.01 0.02 -0.04 2.10 2.08 1b88A1 GLN 2 H 0.04 0.10 0.01 -0.55 8.47 8.08 1b88A1 GLN 2 HE21 0.02 0.02 -0.04 -0.04 6.97 6.92 1b88A1 GLN 2 HE22 0.04 0.01 -0.10 -0.04 7.69 7.60 1b88A1 GLN 2 HA 0.06 0.07 0.60 -0.75 4.36 4.33 1b88A1 GLN 2 HB2 0.06 0.01 -0.05 -0.04 2.15 2.13 1b88A1 GLN 2 HB3 0.04 0.01 0.04 -0.04 2.02 2.08 1b88A1 GLN 2 HG2 0.08 0.02 -0.17 -0.04 2.40 2.28 1b88A1 GLN 2 HG3 0.05 -0.01 -0.09 -0.04 2.39 2.30 1b88A1 GLN 3 H 0.10 0.19 0.16 -0.55 8.47 8.37 1b88A1 GLN 3 HE21 0.24 -0.04 0.00 -0.04 6.97 7.13 1b88A1 GLN 3 HE22 0.21 0.01 0.02 -0.04 7.69 7.88 1b88A1 GLN 3 HA 0.20 -0.02 0.37 -0.75 4.36 4.16 1b88A1 GLN 3 HB2 0.13 -0.00 0.17 -0.04 2.15 2.41 1b88A1 GLN 3 HB3 0.22 0.02 -0.00 -0.04 2.02 2.22 1b88A1 GLN 3 HG2 0.11 0.09 0.12 -0.04 2.40 2.67 1b88A1 GLN 3 HG3 0.13 0.00 0.06 -0.04 2.39 2.54 1b88A1 VAL 4 H 0.13 0.21 -0.06 -0.55 8.24 7.97 1b88A1 VAL 4 HA 0.20 0.38 0.86 -0.75 4.13 4.81 1b88A1 VAL 4 HB 0.05 -0.01 -0.17 -0.04 2.12 1.95 1b88A1 VAL 4 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 1b88A1 VAL 4 HG23 0.06 0.00 -0.24 -0.04 0.95 0.72 1b88A1 ARG 5 H 0.12 0.90 0.28 -0.55 8.46 9.21 1b88A1 ARG 5 HA 0.07 0.11 0.95 -0.75 4.34 4.71 1b88A1 ARG 5 HB2 0.07 -0.02 -0.08 -0.04 1.90 1.83 1b88A1 ARG 5 HB3 0.07 0.03 0.09 -0.04 1.80 1.95 1b88A1 ARG 5 HG2 0.05 -0.02 -0.16 -0.04 1.67 1.50 1b88A1 ARG 5 HG3 0.05 0.07 -0.17 -0.04 1.67 1.57 1b88A1 ARG 5 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1b88A1 ARG 5 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.15 1b88A1 GLN 6 H 0.06 0.17 0.18 -0.55 8.47 8.32 1b88A1 GLN 6 HE21 0.06 0.39 0.19 -0.04 6.97 7.57 1b88A1 GLN 6 HE22 0.15 0.17 -0.07 -0.04 7.69 7.91 1b88A1 GLN 6 HA 0.09 0.25 1.10 -0.75 4.36 5.05 1b88A1 GLN 6 HB2 0.04 -0.17 0.15 -0.04 2.15 2.14 1b88A1 GLN 6 HB3 0.06 0.19 -0.11 -0.04 2.02 2.12 1b88A1 GLN 6 HG2 0.03 0.19 0.04 -0.04 2.40 2.62 1b88A1 GLN 6 HG3 -0.03 -0.10 -0.07 -0.04 2.39 2.16 1b88A1 SER 7 H 0.09 0.53 0.15 -0.55 8.46 8.68 1b88A1 SER 7 HA 0.03 0.09 0.74 -0.75 4.49 4.60 1b88A1 SER 7 HB2 0.02 -0.03 -0.00 -0.04 3.95 3.90 1b88A1 SER 7 HB3 0.03 0.02 -0.23 -0.04 3.93 3.71 1b88A1 PRO 8 HA 0.01 0.06 0.37 -0.51 4.44 4.37 1b88A1 PRO 8 HB2 -0.01 -0.02 0.21 -0.04 2.28 2.41 1b88A1 PRO 8 HB3 -0.02 0.02 0.17 -0.04 2.02 2.16 1b88A1 PRO 8 HG2 -0.01 0.01 -0.19 -0.04 2.03 1.79 1b88A1 PRO 8 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1b88A1 PRO 8 HD2 -0.01 0.12 0.61 -0.04 3.68 4.36 1b88A1 PRO 8 HD3 -0.02 0.07 0.16 -0.04 3.65 3.82 1b88A1 GLN 9 H 0.00 0.09 0.22 -0.55 8.47 8.24 1b88A1 GLN 9 HE21 0.03 0.62 0.12 -0.04 6.97 7.70 1b88A1 GLN 9 HE22 0.02 -0.18 -0.04 -0.04 7.69 7.44 1b88A1 GLN 9 HA 0.01 0.29 0.77 -0.75 4.36 4.67 1b88A1 GLN 9 HB2 0.00 -0.04 0.17 -0.04 2.15 2.24 1b88A1 GLN 9 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1b88A1 GLN 9 HG2 0.01 -0.06 0.09 -0.04 2.40 2.40 1b88A1 GLN 9 HG3 0.01 0.00 0.07 -0.04 2.39 2.43 1b88A1 SER 10 H -0.01 0.11 0.21 -0.55 8.46 8.23 1b88A1 SER 10 HA -0.00 0.20 0.83 -0.75 4.49 4.76 1b88A1 SER 10 HB2 -0.01 -0.06 -0.01 -0.04 3.95 3.83 1b88A1 SER 10 HB3 -0.00 0.09 0.11 -0.04 3.93 4.09 1b88A1 LEU 11 H -0.01 0.59 0.30 -0.55 8.37 8.70 1b88A1 LEU 11 HA -0.05 0.15 0.82 -0.75 4.35 4.52 1b88A1 LEU 11 HB2 -0.04 0.09 -0.08 -0.04 1.64 1.57 1b88A1 LEU 11 HB3 -0.06 -0.05 -0.02 -0.04 1.64 1.47 1b88A1 LEU 11 HG -0.05 0.04 -0.06 -0.04 1.64 1.53 1b88A1 LEU 11 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.75 1b88A1 LEU 11 HD23 -0.07 0.01 0.15 -0.04 0.89 0.94 1b88A1 THR 12 H -0.09 0.30 0.09 -0.55 8.28 8.04 1b88A1 THR 12 HA -0.06 0.34 0.64 -0.75 4.39 4.55 1b88A1 THR 12 HB -0.15 -0.06 0.06 -0.04 4.32 4.13 1b88A1 THR 12 HG23 -0.15 -0.01 -0.03 -0.04 1.22 0.99 1b88A1 VAL 13 H -0.07 0.67 0.41 -0.55 8.24 8.70 1b88A1 VAL 13 HA -0.21 0.11 0.77 -0.75 4.13 4.05 1b88A1 VAL 13 HB -0.08 -0.08 -0.20 -0.04 2.12 1.72 1b88A1 VAL 13 HG13 -0.01 0.07 -0.18 -0.04 0.97 0.81 1b88A1 VAL 13 HG23 -0.06 0.00 0.02 -0.04 0.95 0.87 1b88A1 TRP 14 H -0.01 0.08 0.16 -0.55 7.97 7.65 1b88A1 TRP 14 HE1 -0.01 -0.01 0.01 -0.04 10.20 10.15 1b88A1 TRP 14 HA -0.01 0.24 0.76 -0.75 4.62 4.86 1b88A1 TRP 14 HB2 -0.02 -0.06 0.11 -0.04 3.23 3.23 1b88A1 TRP 14 HB3 -0.01 0.10 0.08 -0.04 3.23 3.36 1b88A1 TRP 14 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.19 1b88A1 TRP 14 HE3 -0.00 0.34 0.10 -0.04 7.59 7.99 1b88A1 TRP 14 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1b88A1 TRP 14 HZ3 0.00 0.07 -0.13 -0.04 7.13 7.03 1b88A1 TRP 14 HH2 0.00 -0.00 -0.04 -0.04 7.19 7.11 1b88A1 GLU 15 H 0.32 0.30 0.32 -0.55 8.60 8.99 1b88A1 GLU 15 HA 0.10 0.32 0.32 -0.75 4.29 4.27 1b88A1 GLU 15 HB2 0.09 -0.03 -0.12 -0.04 2.09 1.99 1b88A1 GLU 15 HB3 0.03 -0.09 0.10 -0.04 1.99 2.00 1b88A1 GLU 15 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 1b88A1 GLU 15 HG3 0.04 0.06 0.13 -0.04 2.34 2.52 1b88A1 GLY 16 H 0.04 0.49 -0.15 -0.55 8.43 8.26 1b88A1 GLY 16 HA2 0.01 -0.04 0.16 -0.51 4.01 3.63 1b88A1 GLY 16 HA3 0.02 0.05 0.26 -0.51 4.01 3.83 1b88A1 GLU 17 H 0.07 0.48 -0.67 -0.55 8.60 7.93 1b88A1 GLU 17 HA 0.03 0.06 0.55 -0.75 4.29 4.17 1b88A1 GLU 17 HB2 0.13 0.42 0.07 -0.04 2.09 2.66 1b88A1 GLU 17 HB3 0.02 -0.05 -0.11 -0.04 1.99 1.80 1b88A1 GLU 17 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1b88A1 GLU 17 HG3 0.06 -0.02 0.09 -0.04 2.34 2.42 1b88A1 THR 18 H -0.02 0.16 0.15 -0.55 8.28 8.03 1b88A1 THR 18 HA -0.06 0.12 0.68 -0.75 4.39 4.37 1b88A1 THR 18 HB -0.04 0.02 0.13 -0.04 4.32 4.39 1b88A1 THR 18 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.97 1b88A1 ALA 19 H -0.13 0.40 0.09 -0.55 8.40 8.21 1b88A1 ALA 19 HA -0.14 0.16 0.86 -0.75 4.34 4.47 1b88A1 ALA 19 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.22 1b88A1 ILE 20 H -0.19 0.21 0.11 -0.55 8.25 7.83 1b88A1 ILE 20 HA -0.40 0.35 1.09 -0.75 4.18 4.47 1b88A1 ILE 20 HB -0.25 -0.01 0.09 -0.04 1.89 1.69 1b88A1 ILE 20 HG12 -0.98 0.04 -0.29 -0.04 1.49 0.21 1b88A1 ILE 20 HG13 -0.32 -0.03 -0.35 -0.04 1.21 0.47 1b88A1 ILE 20 HG23 -0.43 0.00 -0.24 -0.04 0.93 0.22 1b88A1 ILE 20 HD13 -0.31 -0.00 -0.10 -0.04 0.88 0.42 1b88A1 LEU 21 H -0.22 0.65 0.23 -0.55 8.37 8.49 1b88A1 LEU 21 HA -0.02 0.17 0.84 -0.75 4.35 4.59 1b88A1 LEU 21 HB2 -0.08 -0.10 0.14 -0.04 1.64 1.55 1b88A1 LEU 21 HB3 0.10 0.07 0.00 -0.04 1.64 1.77 1b88A1 LEU 21 HG -0.14 -0.00 -0.25 -0.04 1.64 1.20 1b88A1 LEU 21 HD13 -0.34 -0.03 -0.12 -0.04 0.93 0.39 1b88A1 LEU 21 HD23 -0.21 0.01 -0.08 -0.04 0.89 0.57 1b88A1 ASN 22 H 0.06 0.61 0.35 -0.55 8.53 9.00 1b88A1 ASN 22 HD21 -0.04 -0.06 -0.08 -0.04 7.03 6.80 1b88A1 ASN 22 HD22 -0.01 0.14 -0.00 -0.04 7.74 7.83 1b88A1 ASN 22 HA 0.17 0.12 1.08 -0.75 4.76 5.37 1b88A1 ASN 22 HB2 0.06 0.12 0.17 -0.04 2.88 3.19 1b88A1 ASN 22 HB3 0.09 0.02 0.14 -0.04 2.79 3.00 1b88A1 CYS 23 H 0.23 0.75 0.45 -0.55 8.50 9.38 1b88A1 CYS 23 HA 0.14 0.17 0.86 -0.75 4.58 4.99 1b88A1 CYS 23 HB2 0.29 -0.01 -0.28 -0.04 2.97 2.93 1b88A1 CYS 23 HB3 0.37 -0.05 -0.12 -0.04 2.97 3.13 1b88A1 SER 24 H 0.13 0.45 0.28 -0.55 8.46 8.77 1b88A1 SER 24 HA 0.15 0.25 0.98 -0.75 4.49 5.11 1b88A1 SER 24 HB2 0.08 -0.09 0.12 -0.04 3.95 4.02 1b88A1 SER 24 HB3 0.05 0.10 0.05 -0.04 3.93 4.09 1b88A1 TYR 25 H 0.16 0.67 0.27 -0.55 8.29 8.84 1b88A1 TYR 25 HA 0.22 0.30 1.17 -0.75 4.56 5.50 1b88A1 TYR 25 HB2 0.62 -0.01 0.09 -0.04 3.06 3.72 1b88A1 TYR 25 HB3 0.39 -0.08 -0.12 -0.04 2.98 3.13 1b88A1 TYR 25 HD2 0.32 -0.04 -0.23 -0.04 7.15 7.16 1b88A1 TYR 25 HE2 0.23 -0.03 -0.18 -0.04 6.85 6.83 1b88A1 GLU 26 H 0.26 0.62 0.31 -0.55 8.60 9.25 1b88A1 GLU 26 HA -0.05 0.19 0.79 -0.75 4.29 4.47 1b88A1 GLU 26 HB2 0.07 0.44 0.01 -0.04 2.09 2.57 1b88A1 GLU 26 HB3 0.04 -0.07 -0.17 -0.04 1.99 1.74 1b88A1 GLU 26 HG2 0.01 -0.14 -0.07 -0.04 2.34 2.10 1b88A1 GLU 26 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1b88A1 ASN 27 H 0.06 0.15 0.03 -0.55 8.53 8.22 1b88A1 ASN 27 HD21 -0.18 0.00 -0.04 -0.04 7.03 6.77 1b88A1 ASN 27 HD22 -0.40 0.04 -0.03 -0.04 7.74 7.32 1b88A1 ASN 27 HA -0.14 0.11 0.75 -0.75 4.76 4.73 1b88A1 ASN 27 HB2 -0.48 0.06 0.05 -0.04 2.88 2.46 1b88A1 ASN 27 HB3 -2.02 0.01 0.11 -0.04 2.79 0.85 1b88A1 SER 28 H -0.02 0.23 0.19 -0.55 8.46 8.31 1b88A1 SER 28 HA 0.32 0.18 0.28 -0.75 4.49 4.52 1b88A1 SER 28 HB2 0.10 0.03 0.04 -0.04 3.95 4.07 1b88A1 SER 28 HB3 0.04 0.09 0.12 -0.04 3.93 4.13 1b88A1 ALA 29 H -0.04 -0.00 -0.35 -0.55 8.40 7.46 1b88A1 ALA 29 HA 0.09 0.10 0.38 -0.75 4.34 4.15 1b88A1 ALA 29 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.37 1b88A1 PHE 30 H 0.14 0.38 -0.61 -0.55 8.34 7.70 1b88A1 PHE 30 HA -0.14 -0.05 0.30 -0.75 4.62 3.98 1b88A1 PHE 30 HB2 -0.10 0.20 0.07 -0.04 3.15 3.28 1b88A1 PHE 30 HB3 -0.71 -0.07 -0.13 -0.04 3.06 2.12 1b88A1 PHE 30 HD2 0.13 -0.01 -0.23 -0.04 7.28 7.12 1b88A1 PHE 30 HE2 0.07 0.03 -0.04 -0.04 7.38 7.40 1b88A1 PHE 30 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.28 1b88A1 ASP 31 H -0.01 0.29 0.35 -0.55 8.40 8.48 1b88A1 ASP 31 HA 0.15 0.22 0.99 -0.75 4.63 5.23 1b88A1 ASP 31 HB2 0.06 0.11 0.12 -0.04 2.71 2.97 1b88A1 ASP 31 HB3 0.10 -0.21 0.23 -0.04 2.70 2.78 1b88A1 TYR 32 H -0.46 0.42 0.05 -0.55 8.29 7.75 1b88A1 TYR 32 HA -0.23 0.16 0.95 -0.75 4.56 4.69 1b88A1 TYR 32 HB2 -0.08 -0.05 -0.24 -0.04 3.06 2.65 1b88A1 TYR 32 HB3 -0.23 -0.04 -0.06 -0.04 2.98 2.61 1b88A1 TYR 32 HD2 -0.16 0.00 -0.14 -0.04 7.15 6.81 1b88A1 TYR 32 HE2 -0.23 0.00 -0.17 -0.04 6.85 6.41 1b88A1 PHE 33 H -0.28 0.68 0.17 -0.55 8.34 8.36 1b88A1 PHE 33 HA -0.58 0.32 1.06 -0.75 4.62 4.67 1b88A1 PHE 33 HB2 -0.39 -0.03 0.09 -0.04 3.15 2.77 1b88A1 PHE 33 HB3 -0.30 0.04 -0.00 -0.04 3.06 2.76 1b88A1 PHE 33 HD2 -0.52 0.07 -0.22 -0.04 7.28 6.57 1b88A1 PHE 33 HE2 -0.56 0.02 -0.21 -0.04 7.38 6.59 1b88A1 PHE 33 HZ -1.18 0.18 -0.14 -0.04 7.32 6.14 1b88A1 PRO 34 HA -0.31 0.09 0.90 -0.51 4.44 4.61 1b88A1 PRO 34 HB2 -0.44 0.03 -0.13 -0.04 2.28 1.69 1b88A1 PRO 34 HB3 -0.62 -0.01 -0.08 -0.04 2.02 1.27 1b88A1 PRO 34 HG2 -0.43 -0.03 -0.07 -0.04 2.03 1.47 1b88A1 PRO 34 HG3 -0.33 0.02 -0.13 -0.04 2.03 1.55 1b88A1 PRO 34 HD2 -0.68 0.21 -0.20 -0.04 3.68 2.97 1b88A1 PRO 34 HD3 -1.50 0.09 -0.42 -0.04 3.65 1.78 1b88A1 TRP 35 H -0.09 0.67 0.40 -0.55 7.97 8.39 1b88A1 TRP 35 HE1 -0.02 -0.01 -0.25 -0.04 10.20 9.88 1b88A1 TRP 35 HA -0.10 0.33 1.07 -0.75 4.62 5.16 1b88A1 TRP 35 HB2 -0.12 0.07 0.08 -0.04 3.23 3.22 1b88A1 TRP 35 HB3 0.00 0.02 -0.09 -0.04 3.23 3.12 1b88A1 TRP 35 HD1 -0.12 0.02 -0.34 -0.04 7.22 6.74 1b88A1 TRP 35 HE3 0.11 0.06 -0.24 -0.04 7.59 7.48 1b88A1 TRP 35 HZ2 0.05 -0.03 -0.32 -0.04 7.44 7.10 1b88A1 TRP 35 HZ3 0.05 0.03 -0.28 -0.04 7.13 6.88 1b88A1 TRP 35 HH2 0.03 0.09 -0.43 -0.04 7.19 6.84 1b88A1 TYR 36 H 0.25 0.68 0.29 -0.55 8.29 8.96 1b88A1 TYR 36 HA 0.05 0.12 0.92 -0.75 4.56 4.90 1b88A1 TYR 36 HB2 0.11 -0.03 -0.06 -0.04 3.06 3.04 1b88A1 TYR 36 HB3 0.18 -0.04 -0.25 -0.04 2.98 2.82 1b88A1 TYR 36 HD2 -0.28 0.03 -0.62 -0.04 7.15 6.24 1b88A1 TYR 36 HE2 -0.22 0.01 -0.18 -0.04 6.85 6.42 1b88A1 GLN 37 H 0.12 0.63 0.22 -0.55 8.47 8.89 1b88A1 GLN 37 HE21 0.29 -0.02 -0.08 -0.04 6.97 7.12 1b88A1 GLN 37 HE22 -0.31 -0.02 -0.12 -0.04 7.69 7.20 1b88A1 GLN 37 HA -0.39 0.20 0.90 -0.75 4.36 4.32 1b88A1 GLN 37 HB2 -0.14 -0.01 -0.03 -0.04 2.15 1.93 1b88A1 GLN 37 HB3 -0.13 0.01 0.18 -0.04 2.02 2.04 1b88A1 GLN 37 HG2 -0.87 -0.02 -0.30 -0.04 2.40 1.17 1b88A1 GLN 37 HG3 -0.89 0.06 -0.09 -0.04 2.39 1.43 1b88A1 GLN 38 H -0.18 0.81 0.22 -0.55 8.47 8.77 1b88A1 GLN 38 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1b88A1 GLN 38 HE22 0.18 -0.03 -0.11 -0.04 7.69 7.69 1b88A1 GLN 38 HA 0.03 0.09 0.70 -0.75 4.36 4.42 1b88A1 GLN 38 HB2 0.36 -0.09 -0.12 -0.04 2.15 2.25 1b88A1 GLN 38 HB3 0.25 0.14 0.06 -0.04 2.02 2.43 1b88A1 GLN 38 HG2 0.28 -0.02 -0.20 -0.04 2.40 2.42 1b88A1 GLN 38 HG3 0.12 0.08 -0.52 -0.04 2.39 2.03 1b88A1 PHE 39 H 0.12 0.14 0.06 -0.55 8.34 8.11 1b88A1 PHE 39 HA 0.02 0.28 0.92 -0.75 4.62 5.08 1b88A1 PHE 39 HB2 0.03 -0.07 0.09 -0.04 3.15 3.16 1b88A1 PHE 39 HB3 0.03 0.01 0.04 -0.04 3.06 3.09 1b88A1 PHE 39 HD2 0.02 0.04 0.04 -0.04 7.28 7.34 1b88A1 PHE 39 HE2 0.04 0.11 -0.07 -0.04 7.38 7.41 1b88A1 PHE 39 HZ 0.05 0.00 -0.08 -0.04 7.32 7.26 1b88A1 PRO 40 HA 0.10 0.06 0.32 -0.51 4.44 4.41 1b88A1 PRO 40 HB2 0.09 -0.02 0.04 -0.04 2.28 2.35 1b88A1 PRO 40 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1b88A1 PRO 40 HG2 0.13 0.06 0.11 -0.04 2.03 2.29 1b88A1 PRO 40 HG3 0.12 0.05 0.12 -0.04 2.03 2.28 1b88A1 PRO 40 HD2 0.39 0.10 0.22 -0.04 3.68 4.34 1b88A1 PRO 40 HD3 0.29 0.24 0.32 -0.04 3.65 4.47 1b88A1 GLY 41 H 0.12 -0.00 -0.25 -0.55 8.43 7.74 1b88A1 GLY 41 HA2 0.05 0.17 0.72 -0.51 4.01 4.44 1b88A1 GLY 41 HA3 0.05 -0.04 0.34 -0.51 4.01 3.84 1b88A1 GLU 42 H 0.11 0.46 0.19 -0.55 8.60 8.82 1b88A1 GLU 42 HA 0.05 0.18 0.77 -0.75 4.29 4.53 1b88A1 GLU 42 HB2 0.18 -0.03 0.15 -0.04 2.09 2.35 1b88A1 GLU 42 HB3 0.10 -0.07 0.24 -0.04 1.99 2.22 1b88A1 GLU 42 HG2 0.06 0.05 -0.04 -0.04 2.34 2.37 1b88A1 GLU 42 HG3 0.08 -0.14 -0.14 -0.04 2.34 2.10 1b88A1 GLY 43 H 0.07 0.13 0.19 -0.55 8.43 8.27 1b88A1 GLY 43 HA2 -0.01 0.23 0.86 -0.51 4.01 4.58 1b88A1 GLY 43 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1b88A1 PRO 44 HA 0.17 0.08 0.27 -0.51 4.44 4.46 1b88A1 PRO 44 HB2 0.28 -0.02 -0.19 -0.04 2.28 2.30 1b88A1 PRO 44 HB3 0.12 0.03 -0.08 -0.04 2.02 2.05 1b88A1 PRO 44 HG2 -0.10 0.01 0.07 -0.04 2.03 1.97 1b88A1 PRO 44 HG3 -0.49 0.06 -0.00 -0.04 2.03 1.56 1b88A1 PRO 44 HD2 -0.12 0.08 0.19 -0.04 3.68 3.79 1b88A1 PRO 44 HD3 -0.12 0.18 0.12 -0.04 3.65 3.79 1b88A1 ALA 45 H 0.17 0.51 0.21 -0.55 8.40 8.74 1b88A1 ALA 45 HA 0.22 0.12 0.81 -0.75 4.34 4.74 1b88A1 ALA 45 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 1b88A1 LEU 46 H 0.11 0.15 0.09 -0.55 8.37 8.18 1b88A1 LEU 46 HA -0.92 0.03 0.35 -0.75 4.35 3.05 1b88A1 LEU 46 HB2 -0.32 -0.00 0.04 -0.04 1.64 1.32 1b88A1 LEU 46 HB3 -0.12 0.00 0.12 -0.04 1.64 1.60 1b88A1 LEU 46 HG -0.23 0.03 -0.32 -0.04 1.64 1.07 1b88A1 LEU 46 HD13 -0.58 0.05 -0.12 -0.04 0.93 0.24 1b88A1 LEU 46 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1b88A1 LEU 47 H -0.25 0.50 0.60 -0.55 8.37 8.67 1b88A1 LEU 47 HA -0.16 0.09 0.69 -0.75 4.35 4.22 1b88A1 LEU 47 HB2 -0.07 -0.01 0.00 -0.04 1.64 1.53 1b88A1 LEU 47 HB3 -0.03 0.08 -0.10 -0.04 1.64 1.55 1b88A1 LEU 47 HG -0.01 -0.01 -0.14 -0.04 1.64 1.44 1b88A1 LEU 47 HD13 -0.44 -0.01 -0.30 -0.04 0.93 0.14 1b88A1 LEU 47 HD23 -0.52 -0.00 0.00 -0.04 0.89 0.33 1b88A1 ILE 48 H -0.14 0.48 0.26 -0.55 8.25 8.30 1b88A1 ILE 48 HA -0.13 0.07 0.36 -0.75 4.18 3.73 1b88A1 ILE 48 HB -0.25 0.24 -0.11 -0.04 1.89 1.73 1b88A1 ILE 48 HG12 -0.08 0.03 -0.04 -0.04 1.49 1.36 1b88A1 ILE 48 HG13 -0.10 0.03 0.04 -0.04 1.21 1.13 1b88A1 ILE 48 HG23 -0.11 -0.03 -0.31 -0.04 0.93 0.44 1b88A1 ILE 48 HD13 -0.07 -0.04 -0.25 -0.04 0.88 0.48 1b88A1 SER 49 H -0.08 0.28 0.16 -0.55 8.46 8.27 1b88A1 SER 49 HA 0.01 0.22 0.77 -0.75 4.49 4.74 1b88A1 SER 49 HB2 -0.27 0.05 -0.08 -0.04 3.95 3.61 1b88A1 SER 49 HB3 -0.23 -0.07 -0.05 -0.04 3.93 3.54 1b88A1 ILE 50 H -0.11 0.76 0.26 -0.55 8.25 8.61 1b88A1 ILE 50 HA -0.04 0.07 0.68 -0.75 4.18 4.14 1b88A1 ILE 50 HB -0.05 -0.02 -0.29 -0.04 1.89 1.49 1b88A1 ILE 50 HG12 -0.06 0.36 -0.02 -0.04 1.49 1.73 1b88A1 ILE 50 HG13 -0.02 -0.08 0.04 -0.04 1.21 1.11 1b88A1 ILE 50 HG23 -0.17 0.02 -0.24 -0.04 0.93 0.51 1b88A1 ILE 50 HD13 0.05 -0.07 -0.52 -0.04 0.88 0.30 1b88A1 LEU 51 H -0.01 0.11 0.19 -0.55 8.37 8.12 1b88A1 LEU 51 HA 0.05 0.26 0.91 -0.75 4.35 4.81 1b88A1 LEU 51 HB2 0.06 -0.11 0.14 -0.04 1.64 1.68 1b88A1 LEU 51 HB3 0.08 0.02 0.23 -0.04 1.64 1.93 1b88A1 LEU 51 HG 0.06 0.02 0.05 -0.04 1.64 1.73 1b88A1 LEU 51 HD13 0.13 0.02 -0.03 -0.04 0.93 1.01 1b88A1 LEU 51 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 1b88A1 SER 52 H 0.12 0.47 0.27 -0.55 8.46 8.78 1b88A1 SER 52 HA 0.53 0.13 0.30 -0.75 4.49 4.70 1b88A1 SER 52 HB2 0.40 0.01 0.09 -0.04 3.95 4.42 1b88A1 SER 52 HB3 0.42 0.13 0.19 -0.04 3.93 4.63 1b88A1 VAL 53 H 0.14 -0.03 -0.27 -0.55 8.24 7.52 1b88A1 VAL 53 HA 0.13 0.12 0.59 -0.75 4.13 4.22 1b88A1 VAL 53 HB 0.09 -0.00 0.09 -0.04 2.12 2.25 1b88A1 VAL 53 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 1b88A1 VAL 53 HG23 0.06 -0.00 -0.01 -0.04 0.95 0.96 1b88A1 SER 54 H 0.11 0.09 -0.14 -0.55 8.46 7.97 1b88A1 SER 54 HA 0.07 0.07 0.68 -0.75 4.49 4.55 1b88A1 SER 54 HB2 0.04 -0.05 0.17 -0.04 3.95 4.07 1b88A1 SER 54 HB3 0.02 0.09 0.19 -0.04 3.93 4.19 1b88A1 ASN 55 H 0.06 0.10 0.23 -0.55 8.53 8.37 1b88A1 ASN 55 HD21 0.03 -0.03 0.03 -0.04 7.03 7.01 1b88A1 ASN 55 HD22 0.02 0.01 0.08 -0.04 7.74 7.80 1b88A1 ASN 55 HA 0.30 0.27 0.99 -0.75 4.76 5.56 1b88A1 ASN 55 HB2 0.04 0.22 0.35 -0.04 2.88 3.46 1b88A1 ASN 55 HB3 0.08 0.05 0.00 -0.04 2.79 2.88 1b88A1 LYS 56 H -0.00 0.24 0.14 -0.55 8.42 8.24 1b88A1 LYS 56 HA -0.29 0.34 0.79 -0.75 4.32 4.41 1b88A1 LYS 56 HB2 -0.09 -0.01 -0.26 -0.04 1.87 1.48 1b88A1 LYS 56 HB3 -0.11 -0.03 -0.04 -0.04 1.79 1.57 1b88A1 LYS 56 HG2 -0.38 -0.06 0.03 -0.04 1.46 1.01 1b88A1 LYS 56 HG3 -0.62 0.06 0.12 -0.04 1.46 0.98 1b88A1 LYS 56 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1b88A1 LYS 56 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 1b88A1 LYS 56 HE2 0.13 0.02 -0.01 -0.04 2.99 3.09 1b88A1 LYS 56 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 1b88A1 LYS 57 H -0.31 0.24 0.21 -0.55 8.42 8.00 1b88A1 LYS 57 HA -0.09 0.05 0.59 -0.75 4.32 4.12 1b88A1 LYS 57 HB2 -0.08 0.05 -0.35 -0.04 1.87 1.45 1b88A1 LYS 57 HB3 -0.11 -0.09 -0.01 -0.04 1.79 1.55 1b88A1 LYS 57 HG2 -0.06 -0.01 -0.02 -0.04 1.46 1.33 1b88A1 LYS 57 HG3 -0.06 -0.05 0.16 -0.04 1.46 1.47 1b88A1 LYS 57 HD2 -0.05 0.09 0.23 -0.04 1.69 1.92 1b88A1 LYS 57 HD3 -0.04 -0.02 0.12 -0.04 1.68 1.70 1b88A1 LYS 57 HE2 -0.03 -0.02 0.16 -0.04 2.99 3.05 1b88A1 LYS 57 HE3 -0.03 0.22 0.19 -0.04 2.99 3.33 1b88A1 GLU 58 H -0.07 0.21 0.17 -0.55 8.60 8.37 1b88A1 GLU 58 HA -0.05 0.34 1.13 -0.75 4.29 4.96 1b88A1 GLU 58 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.00 1b88A1 GLU 58 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.88 1b88A1 GLU 58 HG2 -0.04 -0.01 0.06 -0.04 2.34 2.31 1b88A1 GLU 58 HG3 -0.03 0.03 0.22 -0.04 2.34 2.51 1b88A1 ASP 59 H 0.04 0.38 0.26 -0.55 8.40 8.52 1b88A1 ASP 59 HA -0.01 0.18 0.89 -0.75 4.63 4.93 1b88A1 ASP 59 HB2 -0.06 -0.00 0.06 -0.04 2.71 2.66 1b88A1 ASP 59 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 1b88A1 GLY 60 H 0.10 -0.07 0.04 -0.55 8.43 7.95 1b88A1 GLY 60 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 1b88A1 GLY 60 HA3 0.07 0.23 0.66 -0.51 4.01 4.46 1b88A1 ARG 61 H 0.02 0.13 0.13 -0.55 8.46 8.19 1b88A1 ARG 61 HA -0.05 -0.03 0.32 -0.75 4.34 3.82 1b88A1 ARG 61 HB2 -0.12 0.18 0.15 -0.04 1.90 2.07 1b88A1 ARG 61 HB3 -0.03 -0.05 -0.02 -0.04 1.80 1.67 1b88A1 ARG 61 HG2 0.06 -0.08 -0.63 -0.04 1.67 0.98 1b88A1 ARG 61 HG3 -0.03 0.10 0.02 -0.04 1.67 1.71 1b88A1 ARG 61 HD2 0.00 -0.07 -0.07 -0.04 3.22 3.05 1b88A1 ARG 61 HD3 0.05 -0.02 -0.06 -0.04 3.22 3.15 1b88A1 PHE 62 H 0.06 -0.05 -0.30 -0.55 8.34 7.49 1b88A1 PHE 62 HA -0.06 0.29 0.80 -0.75 4.62 4.90 1b88A1 PHE 62 HB2 -0.04 -0.08 -0.06 -0.04 3.15 2.92 1b88A1 PHE 62 HB3 -0.08 -0.01 -0.09 -0.04 3.06 2.83 1b88A1 PHE 62 HD2 -0.05 0.06 -0.11 -0.04 7.28 7.14 1b88A1 PHE 62 HE2 0.04 -0.02 -0.08 -0.04 7.38 7.28 1b88A1 PHE 62 HZ 0.16 -0.01 -0.05 -0.04 7.32 7.39 1b88A1 THR 63 H -0.01 0.51 0.28 -0.55 8.28 8.52 1b88A1 THR 63 HA -0.15 0.54 1.20 -0.75 4.39 5.23 1b88A1 THR 63 HB -0.13 -0.03 0.06 -0.04 4.32 4.17 1b88A1 THR 63 HG23 -0.74 0.05 -0.07 -0.04 1.22 0.42 1b88A1 ILE 64 H -0.25 0.34 0.20 -0.55 8.25 7.99 1b88A1 ILE 64 HA -0.19 0.34 0.93 -0.75 4.18 4.50 1b88A1 ILE 64 HB -0.12 -0.05 -0.04 -0.04 1.89 1.64 1b88A1 ILE 64 HG12 -0.59 0.04 -0.22 -0.04 1.49 0.69 1b88A1 ILE 64 HG13 -0.21 -0.07 -0.30 -0.04 1.21 0.58 1b88A1 ILE 64 HG23 0.06 0.00 -0.34 -0.04 0.93 0.61 1b88A1 ILE 64 HD13 0.06 0.03 -0.39 -0.04 0.88 0.54 1b88A1 PHE 65 H 0.14 0.74 0.29 -0.55 8.34 8.96 1b88A1 PHE 65 HA -0.03 0.20 0.88 -0.75 4.62 4.92 1b88A1 PHE 65 HB2 -0.06 -0.00 0.13 -0.04 3.15 3.17 1b88A1 PHE 65 HB3 -0.05 0.01 0.00 -0.04 3.06 2.99 1b88A1 PHE 65 HD2 -0.41 0.09 -0.06 -0.04 7.28 6.86 1b88A1 PHE 65 HE2 -0.44 -0.02 -0.06 -0.04 7.38 6.83 1b88A1 PHE 65 HZ -0.20 -0.03 -0.06 -0.04 7.32 7.00 1b88A1 PHE 66 H 0.16 0.67 0.07 -0.55 8.34 8.69 1b88A1 PHE 66 HA 0.01 0.20 1.05 -0.75 4.62 5.12 1b88A1 PHE 66 HB2 -0.04 -0.05 -0.32 -0.04 3.15 2.70 1b88A1 PHE 66 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.10 1b88A1 PHE 66 HD2 -0.13 0.18 -0.05 -0.04 7.28 7.25 1b88A1 PHE 66 HE2 -0.35 0.02 -0.10 -0.04 7.38 6.90 1b88A1 PHE 66 HZ 0.07 0.09 -0.09 -0.04 7.32 7.35 1b88A1 ASN 67 H -0.15 0.74 0.17 -0.55 8.53 8.74 1b88A1 ASN 67 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 1b88A1 ASN 67 HD22 -0.04 0.05 0.00 -0.04 7.74 7.72 1b88A1 ASN 67 HA -0.23 0.14 0.89 -0.75 4.76 4.80 1b88A1 ASN 67 HB2 -0.06 0.04 0.02 -0.04 2.88 2.84 1b88A1 ASN 67 HB3 -0.09 0.03 0.24 -0.04 2.79 2.92 1b88A1 LYS 68 H -0.60 0.35 0.03 -0.55 8.42 7.64 1b88A1 LYS 68 HA -0.37 0.12 0.37 -0.75 4.32 3.68 1b88A1 LYS 68 HB2 -0.32 0.12 0.09 -0.04 1.87 1.71 1b88A1 LYS 68 HB3 -0.10 -0.03 0.08 -0.04 1.79 1.69 1b88A1 LYS 68 HG2 0.10 -0.02 -0.09 -0.04 1.46 1.42 1b88A1 LYS 68 HG3 0.36 0.05 0.08 -0.04 1.46 1.91 1b88A1 LYS 68 HD2 0.36 0.02 0.05 -0.04 1.69 2.08 1b88A1 LYS 68 HD3 0.15 -0.03 0.00 -0.04 1.68 1.76 1b88A1 LYS 68 HE2 0.31 0.17 0.03 -0.04 2.99 3.46 1b88A1 LYS 68 HE3 0.19 -0.06 -0.01 -0.04 2.99 3.08 1b88A1 ARG 69 H -0.15 0.03 -0.24 -0.55 8.46 7.55 1b88A1 ARG 69 HA -0.04 0.10 0.36 -0.75 4.34 4.01 1b88A1 ARG 69 HB2 -0.06 -0.09 0.09 -0.04 1.90 1.80 1b88A1 ARG 69 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 1b88A1 ARG 69 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 1b88A1 ARG 69 HG3 -0.07 -0.07 0.09 -0.04 1.67 1.57 1b88A1 ARG 69 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 1b88A1 ARG 69 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1b88A1 GLU 70 H -0.10 0.03 -0.10 -0.55 8.60 7.89 1b88A1 GLU 70 HA -0.07 0.12 0.47 -0.75 4.29 4.05 1b88A1 GLU 70 HB2 -0.06 -0.01 -0.01 -0.04 2.09 1.97 1b88A1 GLU 70 HB3 -0.05 0.03 0.07 -0.04 1.99 2.00 1b88A1 GLU 70 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 1b88A1 GLU 70 HG3 -0.06 -0.12 0.06 -0.04 2.34 2.18 1b88A1 LYS 71 H -0.15 0.08 -0.55 -0.55 8.42 7.25 1b88A1 LYS 71 HA -0.29 0.02 0.25 -0.75 4.32 3.55 1b88A1 LYS 71 HB2 -0.32 0.25 0.36 -0.04 1.87 2.13 1b88A1 LYS 71 HB3 -1.08 0.12 0.32 -0.04 1.79 1.10 1b88A1 LYS 71 HG2 -0.53 -0.03 -0.06 -0.04 1.46 0.80 1b88A1 LYS 71 HG3 -0.23 0.07 -0.29 -0.04 1.46 0.97 1b88A1 LYS 71 HD2 -0.23 -0.01 0.02 -0.04 1.69 1.43 1b88A1 LYS 71 HD3 -0.45 -0.03 -0.25 -0.04 1.68 0.91 1b88A1 LYS 71 HE2 -0.06 -0.09 -0.05 -0.04 2.99 2.75 1b88A1 LYS 71 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 1b88A1 LYS 72 H -0.09 0.35 0.07 -0.55 8.42 8.20 1b88A1 LYS 72 HA 0.08 0.25 1.02 -0.75 4.32 4.92 1b88A1 LYS 72 HB2 -0.02 -0.11 0.04 -0.04 1.87 1.73 1b88A1 LYS 72 HB3 0.04 -0.00 -0.05 -0.04 1.79 1.74 1b88A1 LYS 72 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 1b88A1 LYS 72 HG3 0.03 0.07 0.05 -0.04 1.46 1.57 1b88A1 LYS 72 HD2 -0.05 -0.11 -1.11 -0.04 1.69 0.37 1b88A1 LYS 72 HD3 -0.04 -0.07 -0.18 -0.04 1.68 1.36 1b88A1 LYS 72 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1b88A1 LYS 72 HE3 -0.04 0.13 -0.06 -0.04 2.99 2.98 1b88A1 LEU 73 H 0.17 0.71 0.41 -0.55 8.37 9.11 1b88A1 LEU 73 HA 0.25 0.25 0.92 -0.75 4.35 5.01 1b88A1 LEU 73 HB2 0.24 0.01 -0.37 -0.04 1.64 1.47 1b88A1 LEU 73 HB3 0.30 -0.02 -0.10 -0.04 1.64 1.78 1b88A1 LEU 73 HG 0.61 -0.03 -0.18 -0.04 1.64 2.00 1b88A1 LEU 73 HD13 0.11 0.04 -0.15 -0.04 0.93 0.88 1b88A1 LEU 73 HD23 0.16 -0.01 -0.20 -0.04 0.89 0.80 1b88A1 SER 74 H 0.24 0.49 0.29 -0.55 8.46 8.93 1b88A1 SER 74 HA 0.19 0.18 0.70 -0.75 4.49 4.81 1b88A1 SER 74 HB2 0.18 -0.00 -0.12 -0.04 3.95 3.97 1b88A1 SER 74 HB3 0.12 0.05 0.09 -0.04 3.93 4.14 1b88A1 LEU 75 H -0.33 0.75 0.32 -0.55 8.37 8.56 1b88A1 LEU 75 HA -0.32 0.29 1.01 -0.75 4.35 4.58 1b88A1 LEU 75 HB2 -1.99 -0.02 -0.06 -0.04 1.64 -0.47 1b88A1 LEU 75 HB3 -1.02 0.02 0.11 -0.04 1.64 0.70 1b88A1 LEU 75 HG -0.28 -0.03 -0.41 -0.04 1.64 0.88 1b88A1 LEU 75 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 1b88A1 LEU 75 HD23 -0.13 0.00 -0.15 -0.04 0.89 0.56 1b88A1 HIS 76 H 0.07 0.67 0.34 -0.55 8.41 8.95 1b88A1 HIS 76 HA -0.15 0.53 1.12 -0.75 4.63 5.37 1b88A1 HIS 76 HB2 0.08 -0.10 0.17 -0.04 3.26 3.37 1b88A1 HIS 76 HB3 -0.04 -0.04 -0.05 -0.04 3.20 3.03 1b88A1 HIS 76 HD2 -0.09 -0.03 -0.11 -0.04 6.97 6.69 1b88A1 HIS 76 HE1 -0.13 -0.00 -0.17 -0.04 7.75 7.40 1b88A1 ILE 77 H -0.21 0.62 0.19 -0.55 8.25 8.31 1b88A1 ILE 77 HA -0.62 0.24 0.87 -0.75 4.18 3.92 1b88A1 ILE 77 HB -0.26 -0.10 0.22 -0.04 1.89 1.71 1b88A1 ILE 77 HG12 -0.37 0.03 -0.11 -0.04 1.49 1.00 1b88A1 ILE 77 HG13 -0.36 0.01 -0.15 -0.04 1.21 0.66 1b88A1 ILE 77 HG23 -0.36 0.03 -0.05 -0.04 0.93 0.50 1b88A1 ILE 77 HD13 -0.66 0.00 -0.07 -0.04 0.88 0.12 1b88A1 ALA 78 H -0.25 0.30 -0.12 -0.55 8.40 7.79 1b88A1 ALA 78 HA -0.08 -0.05 0.38 -0.75 4.34 3.83 1b88A1 ALA 78 HB3 -0.06 -0.02 0.01 -0.04 1.41 1.31 1b88A1 ASP 79 H -0.04 0.10 -0.04 -0.55 8.40 7.87 1b88A1 ASP 79 HA -0.01 0.12 0.11 -0.75 4.63 4.09 1b88A1 ASP 79 HB2 -0.02 -0.06 -0.12 -0.04 2.71 2.47 1b88A1 ASP 79 HB3 -0.03 0.15 0.04 -0.04 2.70 2.82 1b88A1 SER 80 H -0.05 0.55 -0.21 -0.55 8.46 8.21 1b88A1 SER 80 HA -0.05 0.03 0.20 -0.75 4.49 3.91 1b88A1 SER 80 HB2 -0.01 -0.06 -0.07 -0.04 3.95 3.77 1b88A1 SER 80 HB3 -0.07 0.09 0.11 -0.04 3.93 4.02 1b88A1 GLN 81 H 0.01 0.19 0.25 -0.55 8.47 8.38 1b88A1 GLN 81 HE21 0.07 0.02 -0.01 -0.04 6.97 7.02 1b88A1 GLN 81 HE22 0.05 0.06 0.03 -0.04 7.69 7.80 1b88A1 GLN 81 HA 0.04 0.06 0.65 -0.75 4.36 4.35 1b88A1 GLN 81 HB2 0.03 0.16 0.20 -0.04 2.15 2.50 1b88A1 GLN 81 HB3 0.06 -0.04 0.16 -0.04 2.02 2.17 1b88A1 GLN 81 HG2 0.06 -0.26 -0.01 -0.04 2.40 2.14 1b88A1 GLN 81 HG3 0.04 0.06 0.09 -0.04 2.39 2.53 1b88A1 PRO 82 HA 0.09 0.12 0.28 -0.51 4.44 4.41 1b88A1 PRO 82 HB2 0.07 0.06 0.04 -0.04 2.28 2.41 1b88A1 PRO 82 HB3 0.08 0.02 -0.03 -0.04 2.02 2.04 1b88A1 PRO 82 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 1b88A1 PRO 82 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 1b88A1 PRO 82 HD2 0.05 0.08 0.24 -0.04 3.68 4.01 1b88A1 PRO 82 HD3 0.06 0.11 0.14 -0.04 3.65 3.91 1b88A1 GLY 83 H 0.09 0.01 -0.66 -0.55 8.43 7.33 1b88A1 GLY 83 HA2 0.11 0.13 0.49 -0.51 4.01 4.23 1b88A1 GLY 83 HA3 0.11 0.01 0.23 -0.51 4.01 3.85 1b88A1 ASP 84 H 0.14 0.54 -0.26 -0.55 8.40 8.27 1b88A1 ASP 84 HA 0.30 0.09 0.34 -0.75 4.63 4.60 1b88A1 ASP 84 HB2 0.12 0.03 -0.08 -0.04 2.71 2.75 1b88A1 ASP 84 HB3 0.25 -0.03 0.06 -0.04 2.70 2.95 1b88A1 SER 85 H 0.19 0.19 -0.82 -0.55 8.46 7.48 1b88A1 SER 85 HA 0.16 0.05 0.32 -0.75 4.49 4.26 1b88A1 SER 85 HB2 0.16 0.02 0.22 -0.04 3.95 4.31 1b88A1 SER 85 HB3 0.12 0.00 0.17 -0.04 3.93 4.19 1b88A1 ALA 86 H 0.22 0.26 0.46 -0.55 8.40 8.80 1b88A1 ALA 86 HA 0.00 0.03 0.62 -0.75 4.34 4.24 1b88A1 ALA 86 HB3 -0.63 0.12 -0.16 -0.04 1.41 0.69 1b88A1 THR 87 H -0.13 0.56 0.28 -0.55 8.28 8.45 1b88A1 THR 87 HA 0.00 0.14 0.74 -0.75 4.39 4.52 1b88A1 THR 87 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1b88A1 THR 87 HG23 -0.28 -0.00 -0.24 -0.04 1.22 0.65 1b88A1 TYR 88 H 0.16 0.69 0.27 -0.55 8.29 8.85 1b88A1 TYR 88 HA 0.11 0.23 1.07 -0.75 4.56 5.22 1b88A1 TYR 88 HB2 0.14 -0.00 0.13 -0.04 3.06 3.29 1b88A1 TYR 88 HB3 0.34 0.00 -0.01 -0.04 2.98 3.27 1b88A1 TYR 88 HD2 0.09 0.09 -0.07 -0.04 7.15 7.22 1b88A1 TYR 88 HE2 0.13 0.02 0.01 -0.04 6.85 6.97 1b88A1 PHE 89 H 0.39 0.48 0.16 -0.55 8.34 8.82 1b88A1 PHE 89 HA 0.04 0.09 0.93 -0.75 4.62 4.93 1b88A1 PHE 89 HB2 0.08 -0.08 -0.04 -0.04 3.15 3.06 1b88A1 PHE 89 HB3 -0.12 0.07 -0.22 -0.04 3.06 2.76 1b88A1 PHE 89 HD2 0.22 -0.01 -0.33 -0.04 7.28 7.12 1b88A1 PHE 89 HE2 0.10 0.06 -0.25 -0.04 7.38 7.24 1b88A1 PHE 89 HZ 0.06 0.04 -0.16 -0.04 7.32 7.22 1b88A1 CYS 90 H -0.20 0.09 0.16 -0.55 8.50 8.01 1b88A1 CYS 90 HA -1.63 0.22 0.84 -0.75 4.58 3.26 1b88A1 CYS 90 HB2 -1.65 0.03 -0.10 -0.04 2.97 1.22 1b88A1 CYS 90 HB3 -0.47 -0.11 0.07 -0.04 2.97 2.42 1b88A1 ALA 91 H -0.78 0.62 0.32 -0.55 8.40 8.01 1b88A1 ALA 91 HA -0.52 0.21 0.89 -0.75 4.34 4.17 1b88A1 ALA 91 HB3 -0.99 -0.02 -0.10 -0.04 1.41 0.26 1b88A1 ALA 92 H -0.47 0.45 0.21 -0.55 8.40 8.04 1b88A1 ALA 92 HA -0.82 0.33 0.69 -0.75 4.34 3.78 1b88A1 ALA 92 HB3 -0.76 0.01 -0.05 -0.04 1.41 0.57 1b88A1 SER 93 H -0.63 0.66 0.32 -0.55 8.46 8.26 1b88A1 SER 93 HA -0.29 0.30 0.96 -0.75 4.49 4.71 1b88A1 SER 93 HB2 -0.04 -0.05 -0.18 -0.04 3.95 3.64 1b88A1 SER 93 HB3 0.10 -0.02 -0.08 -0.04 3.93 3.89 1b88A1 ALA 94 H 0.08 0.26 0.12 -0.55 8.40 8.31 1b88A1 ALA 94 HA 0.23 0.14 0.48 -0.75 4.34 4.43 1b88A1 ALA 94 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 1b88A1 SER 95 H 0.03 0.14 -0.16 -0.55 8.46 7.93 1b88A1 SER 95 HA 0.04 0.10 0.48 -0.75 4.49 4.36 1b88A1 SER 95 HB2 -0.01 0.05 0.01 -0.04 3.95 3.95 1b88A1 SER 95 HB3 0.02 0.17 -0.24 -0.04 3.93 3.85 1b88A1 PHE 96 H 0.02 0.22 0.12 -0.55 8.34 8.15 1b88A1 PHE 96 HA -0.34 0.19 0.79 -0.75 4.62 4.51 1b88A1 PHE 96 HB2 -1.09 0.01 -0.04 -0.04 3.15 1.99 1b88A1 PHE 96 HB3 -0.32 -0.00 0.08 -0.04 3.06 2.77 1b88A1 PHE 96 HD2 -0.38 0.01 -0.04 -0.04 7.28 6.83 1b88A1 PHE 96 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.18 1b88A1 PHE 96 HZ -0.09 0.01 -0.04 -0.04 7.32 7.16 1b88A1 GLY 97 H -0.73 0.25 0.01 -0.55 8.43 7.41 1b88A1 GLY 97 HA2 -0.71 0.01 0.34 -0.51 4.01 3.14 1b88A1 GLY 97 HA3 -0.41 0.17 0.88 -0.51 4.01 4.14 1b88A1 ASP 98 H -0.17 0.15 -0.32 -0.55 8.40 7.52 1b88A1 ASP 98 HA -0.10 0.10 0.40 -0.75 4.63 4.28 1b88A1 ASP 98 HB2 -0.07 0.03 0.00 -0.04 2.71 2.63 1b88A1 ASP 98 HB3 -0.05 -0.01 -0.15 -0.04 2.70 2.44 1b88A1 ASN 99 H -0.05 0.12 0.03 -0.55 8.53 8.09 1b88A1 ASN 99 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 1b88A1 ASN 99 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1b88A1 ASN 99 HA -0.03 0.19 0.63 -0.75 4.76 4.80 1b88A1 ASN 99 HB2 -0.03 0.00 0.11 -0.04 2.88 2.92 1b88A1 ASN 99 HB3 -0.02 -0.02 0.20 -0.04 2.79 2.92 1b88A1 SER 100 H -0.02 0.52 -0.06 -0.55 8.46 8.36 1b88A1 SER 100 HA 0.02 0.10 0.75 -0.75 4.49 4.61 1b88A1 SER 100 HB2 0.01 0.26 0.10 -0.04 3.95 4.28 1b88A1 SER 100 HB3 0.04 -0.10 0.04 -0.04 3.93 3.87 1b88A1 LYS 101 H 0.04 0.10 0.12 -0.55 8.42 8.13 1b88A1 LYS 101 HA 0.05 0.08 0.40 -0.75 4.32 4.09 1b88A1 LYS 101 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1b88A1 LYS 101 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 1b88A1 LYS 101 HG2 0.07 0.17 -0.33 -0.04 1.46 1.32 1b88A1 LYS 101 HG3 0.04 -0.02 0.04 -0.04 1.46 1.48 1b88A1 LYS 101 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1b88A1 LYS 101 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.61 1b88A1 LYS 101 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1b88A1 LYS 101 HE3 0.04 0.08 0.02 -0.04 2.99 3.09 1b88A1 LEU 102 H 0.09 0.15 0.16 -0.55 8.37 8.22 1b88A1 LEU 102 HA -0.08 0.11 0.51 -0.75 4.35 4.14 1b88A1 LEU 102 HB2 0.19 -0.01 0.14 -0.04 1.64 1.92 1b88A1 LEU 102 HB3 0.24 -0.00 -0.06 -0.04 1.64 1.78 1b88A1 LEU 102 HG 0.14 0.02 -0.08 -0.04 1.64 1.68 1b88A1 LEU 102 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 1b88A1 LEU 102 HD23 -0.24 -0.01 -0.25 -0.04 0.89 0.35 1b88A1 ILE 103 H -0.23 0.84 0.34 -0.55 8.25 8.64 1b88A1 ILE 103 HA 0.10 0.09 0.82 -0.75 4.18 4.44 1b88A1 ILE 103 HB -0.21 0.08 0.21 -0.04 1.89 1.92 1b88A1 ILE 103 HG12 0.27 -0.04 0.01 -0.04 1.49 1.70 1b88A1 ILE 103 HG13 0.11 0.00 -0.02 -0.04 1.21 1.26 1b88A1 ILE 103 HG23 0.12 -0.01 -0.10 -0.04 0.93 0.89 1b88A1 ILE 103 HD13 0.07 -0.04 -0.11 -0.04 0.88 0.76 1b88A1 TRP 104 H 0.32 0.18 0.13 -0.55 7.97 8.05 1b88A1 TRP 104 HE1 -0.20 -0.03 -0.08 -0.04 10.20 9.85 1b88A1 TRP 104 HA -0.12 0.06 0.87 -0.75 4.62 4.67 1b88A1 TRP 104 HB2 -0.11 -0.03 0.15 -0.04 3.23 3.20 1b88A1 TRP 104 HB3 -0.11 0.19 -0.02 -0.04 3.23 3.24 1b88A1 TRP 104 HD1 -0.14 0.16 -0.21 -0.04 7.22 6.98 1b88A1 TRP 104 HE3 -0.56 0.08 -0.14 -0.04 7.59 6.93 1b88A1 TRP 104 HZ2 -0.88 -0.01 -0.11 -0.04 7.44 6.41 1b88A1 TRP 104 HZ3 -0.99 -0.03 -0.16 -0.04 7.13 5.91 1b88A1 TRP 104 HH2 -1.24 -0.00 -0.16 -0.04 7.19 5.75 1b88A1 GLY 105 H -0.03 0.67 0.38 -0.55 8.43 8.90 1b88A1 GLY 105 HA2 0.09 0.22 0.47 -0.51 4.01 4.28 1b88A1 GLY 105 HA3 0.03 -0.09 0.37 -0.51 4.01 3.81 1b88A1 LEU 106 H 0.10 0.07 0.20 -0.55 8.37 8.19 1b88A1 LEU 106 HA 0.35 0.30 1.07 -0.75 4.35 5.32 1b88A1 LEU 106 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 1b88A1 LEU 106 HB3 0.12 0.02 0.21 -0.04 1.64 1.95 1b88A1 LEU 106 HG 0.11 -0.02 -0.17 -0.04 1.64 1.52 1b88A1 LEU 106 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 1b88A1 LEU 106 HD23 0.13 0.06 -0.01 -0.04 0.89 1.04 1b88A1 GLY 107 H 0.03 -0.13 0.01 -0.55 8.43 7.80 1b88A1 GLY 107 HA2 -0.33 0.28 0.51 -0.51 4.01 3.97 1b88A1 GLY 107 HA3 -0.85 0.07 0.30 -0.51 4.01 3.02 1b88A1 THR 108 H -0.07 0.50 0.27 -0.55 8.28 8.43 1b88A1 THR 108 HA -0.01 0.41 0.84 -0.75 4.39 4.88 1b88A1 THR 108 HB 0.08 -0.10 0.06 -0.04 4.32 4.32 1b88A1 THR 108 HG23 0.01 -0.01 -0.47 -0.04 1.22 0.71 1b88A1 SER 109 H -0.00 0.63 0.33 -0.55 8.46 8.87 1b88A1 SER 109 HA 0.04 0.06 0.66 -0.75 4.49 4.50 1b88A1 SER 109 HB2 0.01 -0.11 0.17 -0.04 3.95 3.98 1b88A1 SER 109 HB3 0.03 0.03 -0.03 -0.04 3.93 3.92 1b88A1 LEU 110 H 0.13 0.64 0.26 -0.55 8.37 8.86 1b88A1 LEU 110 HA 0.03 0.05 0.84 -0.75 4.35 4.52 1b88A1 LEU 110 HB2 0.05 0.02 -0.06 -0.04 1.64 1.61 1b88A1 LEU 110 HB3 0.29 0.04 0.22 -0.04 1.64 2.15 1b88A1 LEU 110 HG 0.05 -0.06 -0.45 -0.04 1.64 1.15 1b88A1 LEU 110 HD13 -0.05 -0.05 -0.15 -0.04 0.93 0.65 1b88A1 LEU 110 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.63 1b88A1 VAL 111 H 0.01 0.22 -0.15 -0.55 8.24 7.77 1b88A1 VAL 111 HA 0.06 0.17 0.81 -0.75 4.13 4.42 1b88A1 VAL 111 HB -0.01 0.00 0.22 -0.04 2.12 2.30 1b88A1 VAL 111 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1b88A1 VAL 111 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 1b88A1 VAL 112 H 0.08 0.28 0.05 -0.55 8.24 8.09 1b88A1 VAL 112 HA 0.05 0.36 0.90 -0.75 4.13 4.68 1b88A1 VAL 112 HB 0.08 -0.05 -0.16 -0.04 2.12 1.95 1b88A1 VAL 112 HG13 0.09 0.08 -0.56 -0.04 0.97 0.53 1b88A1 VAL 112 HG23 0.03 -0.03 -0.32 -0.04 0.95 0.59 1b88A1 ASN 113 H 0.16 0.55 0.24 -0.55 8.53 8.94 1b88A1 ASN 113 HD21 -0.05 -0.02 -0.10 -0.04 7.03 6.83 1b88A1 ASN 113 HD22 0.06 0.02 -0.09 -0.04 7.74 7.68 1b88A1 ASN 113 HA 0.13 0.18 0.78 -0.75 4.76 5.09 1b88A1 ASN 113 HB2 0.21 0.09 0.07 -0.04 2.88 3.21 1b88A1 ASN 113 HB3 0.11 0.04 -0.03 -0.04 2.79 2.87 1b88A1 PRO 114 HA 0.03 0.07 0.54 -0.51 4.44 4.57 1b88A1 PRO 114 HB2 -0.03 0.05 0.10 -0.04 2.28 2.36 1b88A1 PRO 114 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1b88A1 PRO 114 HG2 0.05 0.05 0.10 -0.04 2.03 2.18 1b88A1 PRO 114 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1b88A1 PRO 114 HD2 0.11 0.15 0.25 -0.04 3.68 4.14 1b88A1 PRO 114 HD3 0.08 0.14 0.10 -0.04 3.65 3.93