============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 -96.867 -8.753 -34.396 -99.200 -91.000 TRP6 4 1.020 -95.059 -8.692 -35.909 -99.200 -91.000 TYR 5 0.840 -103.374 -8.710 -33.544 -99.200 -91.000 PHE 9 1.000 -97.143 -5.100 -27.540 -99.200 -91.000 TYR 27 0.840 -94.131 -1.430 -21.246 -99.200 -91.000 TRP 32 1.040 -90.276 0.504 -23.622 -99.200 -91.000 TRP6 32 1.020 -91.332 0.523 -25.727 -99.200 -91.000 HIS 33 0.900 -89.222 -8.051 -21.987 -99.200 -91.000 TRP 40 1.040 -93.518 -13.543 -29.646 -99.200 -91.000 TRP6 40 1.020 -92.211 -11.580 -29.629 -99.200 -91.000 TRP 47 1.040 -89.050 -10.058 -49.547 -99.200 -91.000 TRP6 47 1.020 -89.686 -8.243 -48.184 -99.200 -91.000 PHE 71 1.000 -80.619 -2.951 -39.499 -99.200 -91.000 TYR 75 0.840 -80.071 -9.499 -31.269 -99.200 -91.000 TYR 84 0.840 -87.788 -19.370 -28.982 -99.200 -91.000 PHE 90 1.000 -95.309 -9.552 -29.496 -99.200 -91.000 HIS 95 0.900 -82.177 -13.055 -20.136 -99.200 -91.000 HIS 102 0.900 -80.240 -17.713 -38.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA11 ARG 25 H -0.05 0.14 0.02 -0.55 8.46 8.02 2jopA11 ARG 25 HA -0.01 0.01 0.19 -0.75 4.34 3.77 2jopA11 ARG 25 HB2 0.01 0.03 -0.03 -0.04 1.90 1.87 2jopA11 ARG 25 HB3 -0.01 0.01 0.04 -0.04 1.80 1.80 2jopA11 ARG 25 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 2jopA11 ARG 25 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 2jopA11 ARG 25 HD2 0.01 0.02 0.00 -0.04 3.22 3.20 2jopA11 ARG 25 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2jopA11 LEU 26 H -0.07 0.16 -0.06 -0.55 8.37 7.84 2jopA11 LEU 26 HA 0.01 0.21 0.90 -0.75 4.35 4.72 2jopA11 LEU 26 HB2 0.06 -0.09 -0.00 -0.04 1.64 1.56 2jopA11 LEU 26 HB3 0.16 0.10 0.07 -0.04 1.64 1.93 2jopA11 LEU 26 HG 0.06 -0.08 -0.42 -0.04 1.64 1.16 2jopA11 LEU 26 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 2jopA11 LEU 26 HD23 0.20 0.06 0.08 -0.04 0.89 1.18 2jopA11 SER 27 H -0.72 0.30 0.08 -0.55 8.46 7.57 2jopA11 SER 27 HA -0.91 0.29 0.74 -0.75 4.49 3.86 2jopA11 SER 27 HB2 -0.31 -0.09 0.09 -0.04 3.95 3.60 2jopA11 SER 27 HB3 -0.25 0.19 0.03 -0.04 3.93 3.87 2jopA11 TRP 28 H -0.65 0.22 0.09 -0.55 7.97 7.09 2jopA11 TRP 28 HA -0.75 0.17 0.24 -0.75 4.62 3.52 2jopA11 TRP 28 HB2 -0.18 0.04 0.11 -0.04 3.23 3.16 2jopA11 TRP 28 HB3 -0.91 0.01 0.02 -0.04 3.23 2.31 2jopA11 TRP 28 HD1 -0.12 -0.10 -0.08 -0.04 7.22 6.87 2jopA11 TRP 28 HE1 -0.01 0.03 -0.16 -0.04 10.20 10.02 2jopA11 TRP 28 HE3 0.08 -0.01 -0.02 -0.04 7.59 7.60 2jopA11 TRP 28 HZ2 0.03 0.01 -0.08 -0.04 7.44 7.36 2jopA11 TRP 28 HZ3 0.09 0.04 -0.04 -0.04 7.13 7.18 2jopA11 TRP 28 HH2 0.07 0.10 -0.03 -0.04 7.19 7.28 2jopA11 TYR 29 H -0.28 0.00 -0.85 -0.55 8.29 6.61 2jopA11 TYR 29 HA -0.22 0.13 0.70 -0.75 4.56 4.42 2jopA11 TYR 29 HB2 -0.17 0.03 0.18 -0.04 3.06 3.07 2jopA11 TYR 29 HB3 -0.30 -0.02 -0.18 -0.04 2.98 2.44 2jopA11 TYR 29 HD2 0.00 -0.05 -0.07 -0.04 7.15 6.99 2jopA11 TYR 29 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2jopA11 ASP 30 H -0.38 0.40 -0.02 -0.55 8.40 7.85 2jopA11 ASP 30 HA -0.33 0.14 0.49 -0.75 4.63 4.18 2jopA11 ASP 30 HB2 -0.44 -0.10 0.10 -0.04 2.71 2.23 2jopA11 ASP 30 HB3 -0.10 0.05 0.18 -0.04 2.70 2.78 2jopA11 PRO 31 HA -0.01 0.11 0.28 -0.51 4.44 4.31 2jopA11 PRO 31 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 2jopA11 PRO 31 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2jopA11 PRO 31 HG2 -0.02 0.02 0.09 -0.04 2.03 2.09 2jopA11 PRO 31 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 2jopA11 PRO 31 HD2 -0.07 0.05 0.20 -0.04 3.68 3.82 2jopA11 PRO 31 HD3 -0.10 0.20 0.32 -0.04 3.65 4.03 2jopA11 ASP 32 H -0.01 -0.01 -0.41 -0.55 8.40 7.43 2jopA11 ASP 32 HA 0.00 0.27 0.88 -0.75 4.63 5.03 2jopA11 ASP 32 HB2 -0.00 -0.04 -0.04 -0.04 2.71 2.59 2jopA11 ASP 32 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2jopA11 PHE 33 H 0.09 0.26 -0.31 -0.55 8.34 7.83 2jopA11 PHE 33 HA -0.07 0.12 0.68 -0.75 4.62 4.60 2jopA11 PHE 33 HB2 -0.17 -0.14 0.12 -0.04 3.15 2.91 2jopA11 PHE 33 HB3 -0.15 0.10 0.10 -0.04 3.06 3.06 2jopA11 PHE 33 HD2 -0.12 0.04 -0.11 -0.04 7.28 7.04 2jopA11 PHE 33 HE2 -0.07 -0.05 -0.12 -0.04 7.38 7.11 2jopA11 PHE 33 HZ 0.14 -0.06 -0.29 -0.04 7.32 7.07 2jopA11 GLN 34 H -0.95 0.20 0.18 -0.55 8.47 7.36 2jopA11 GLN 34 HA -0.07 0.24 0.96 -0.75 4.36 4.75 2jopA11 GLN 34 HB2 -0.23 0.06 0.01 -0.04 2.15 1.94 2jopA11 GLN 34 HB3 -0.58 -0.09 0.17 -0.04 2.02 1.48 2jopA11 GLN 34 HG2 0.14 -0.03 -0.03 -0.04 2.40 2.43 2jopA11 GLN 34 HG3 0.47 0.01 -0.12 -0.04 2.39 2.71 2jopA11 GLN 34 HE21 -0.00 -0.05 -0.04 -0.04 6.97 6.83 2jopA11 GLN 34 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 2jopA11 ALA 35 H 0.12 0.34 0.17 -0.55 8.40 8.48 2jopA11 ALA 35 HA 0.30 0.12 1.01 -0.75 4.34 5.02 2jopA11 ALA 35 HB3 0.38 -0.02 -0.07 -0.04 1.41 1.67 2jopA11 ARG 36 H 0.36 0.46 0.31 -0.55 8.46 9.03 2jopA11 ARG 36 HA 0.15 0.07 0.44 -0.75 4.34 4.24 2jopA11 ARG 36 HB2 0.04 -0.03 0.19 -0.04 1.90 2.05 2jopA11 ARG 36 HB3 0.13 0.14 -0.12 -0.04 1.80 1.91 2jopA11 ARG 36 HG2 0.36 -0.09 -0.27 -0.04 1.67 1.62 2jopA11 ARG 36 HG3 0.10 0.02 -0.31 -0.04 1.67 1.44 2jopA11 ARG 36 HD2 -0.73 -0.10 -0.14 -0.04 3.22 2.21 2jopA11 ARG 36 HD3 -0.21 0.15 -0.04 -0.04 3.22 3.08 2jopA11 LEU 37 H 0.06 0.22 0.12 -0.55 8.37 8.23 2jopA11 LEU 37 HA 0.12 0.16 0.80 -0.75 4.35 4.67 2jopA11 LEU 37 HB2 0.02 0.14 -0.11 -0.04 1.64 1.65 2jopA11 LEU 37 HB3 0.03 -0.13 -0.14 -0.04 1.64 1.36 2jopA11 LEU 37 HG 0.06 -0.10 -0.26 -0.04 1.64 1.30 2jopA11 LEU 37 HD13 -0.01 0.01 -0.54 -0.04 0.93 0.35 2jopA11 LEU 37 HD23 0.05 0.02 -0.39 -0.04 0.89 0.53 2jopA11 THR 38 H 0.09 0.48 0.17 -0.55 8.28 8.48 2jopA11 THR 38 HA 0.03 0.15 0.45 -0.75 4.39 4.27 2jopA11 THR 38 HB 0.08 -0.09 0.10 -0.04 4.32 4.37 2jopA11 THR 38 HG23 0.13 0.03 -0.16 -0.04 1.22 1.18 2jopA11 ARG 39 H 0.03 0.16 0.08 -0.55 8.46 8.18 2jopA11 ARG 39 HA 0.00 0.14 0.38 -0.75 4.34 4.10 2jopA11 ARG 39 HB2 0.00 0.02 0.20 -0.04 1.90 2.08 2jopA11 ARG 39 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 2jopA11 ARG 39 HG2 0.03 -0.04 0.13 -0.04 1.67 1.74 2jopA11 ARG 39 HG3 0.03 0.03 0.13 -0.04 1.67 1.82 2jopA11 ARG 39 HD2 0.00 0.00 0.08 -0.04 3.22 3.26 2jopA11 ARG 39 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.24 2jopA11 SER 40 H 0.05 0.84 -0.18 -0.55 8.46 8.63 2jopA11 SER 40 HA 0.11 0.13 0.64 -0.75 4.49 4.62 2jopA11 SER 40 HB2 0.06 0.35 0.25 -0.04 3.95 4.56 2jopA11 SER 40 HB3 0.29 -0.03 0.22 -0.04 3.93 4.37 2jopA11 ASN 41 H 0.03 0.02 -0.56 -0.55 8.53 7.48 2jopA11 ASN 41 HA 0.01 0.00 0.28 -0.75 4.76 4.30 2jopA11 ASN 41 HB2 0.04 0.28 0.18 -0.04 2.88 3.34 2jopA11 ASN 41 HB3 0.02 -0.04 0.01 -0.04 2.79 2.75 2jopA11 ASN 41 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 2jopA11 ASN 41 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2jopA11 SER 42 H 0.04 0.57 -0.25 -0.55 8.46 8.27 2jopA11 SER 42 HA 0.01 0.02 0.63 -0.75 4.49 4.40 2jopA11 SER 42 HB2 -0.02 0.30 0.24 -0.04 3.95 4.43 2jopA11 SER 42 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.86 2jopA11 LYS 43 H -0.00 0.18 0.23 -0.55 8.42 8.28 2jopA11 LYS 43 HA -0.01 0.14 0.35 -0.75 4.32 4.05 2jopA11 LYS 43 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 2jopA11 LYS 43 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 2jopA11 LYS 43 HG2 -0.01 0.07 0.12 -0.04 1.46 1.60 2jopA11 LYS 43 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 2jopA11 LYS 43 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2jopA11 LYS 43 HD3 -0.01 0.00 -0.26 -0.04 1.68 1.36 2jopA11 LYS 43 HE2 -0.01 0.17 0.03 -0.04 2.99 3.13 2jopA11 LYS 43 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 2jopA11 CYS 44 H -0.01 -0.00 -0.30 -0.55 8.50 7.64 2jopA11 CYS 44 HA -0.00 0.18 0.84 -0.75 4.58 4.85 2jopA11 CYS 44 HB2 -0.00 0.02 0.05 -0.04 2.97 3.00 2jopA11 CYS 44 HB3 0.00 0.12 0.21 -0.04 2.97 3.26 2jopA11 GLN 45 H -0.04 0.32 -0.39 -0.55 8.47 7.81 2jopA11 GLN 45 HA -0.13 0.10 0.74 -0.75 4.36 4.32 2jopA11 GLN 45 HB2 -0.08 -0.08 0.09 -0.04 2.15 2.04 2jopA11 GLN 45 HB3 -0.22 0.03 0.04 -0.04 2.02 1.82 2jopA11 GLN 45 HG2 -0.05 0.07 0.00 -0.04 2.40 2.39 2jopA11 GLN 45 HG3 -0.03 -0.07 -0.51 -0.04 2.39 1.75 2jopA11 GLN 45 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 2jopA11 GLN 45 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 2jopA11 GLY 46 H -0.28 0.77 0.33 -0.55 8.43 8.71 2jopA11 GLY 46 HA2 -0.40 0.01 0.44 -0.51 4.01 3.55 2jopA11 GLY 46 HA3 -0.07 0.11 0.42 -0.51 4.01 3.96 2jopA11 GLN 47 H 0.13 0.10 0.18 -0.55 8.47 8.33 2jopA11 GLN 47 HA 0.12 0.19 0.91 -0.75 4.36 4.83 2jopA11 GLN 47 HB2 0.25 -0.07 0.10 -0.04 2.15 2.38 2jopA11 GLN 47 HB3 0.23 0.05 0.05 -0.04 2.02 2.31 2jopA11 GLN 47 HG2 0.29 0.11 -0.06 -0.04 2.40 2.70 2jopA11 GLN 47 HG3 0.44 0.05 0.01 -0.04 2.39 2.85 2jopA11 GLN 47 HE21 0.28 0.28 -0.17 -0.04 6.97 7.32 2jopA11 GLN 47 HE22 0.63 -0.19 0.01 -0.04 7.69 8.10 2jopA11 LEU 48 H 0.16 0.09 0.10 -0.55 8.37 8.17 2jopA11 LEU 48 HA 0.20 0.21 0.28 -0.75 4.35 4.29 2jopA11 LEU 48 HB2 0.24 0.05 0.07 -0.04 1.64 1.96 2jopA11 LEU 48 HB3 0.23 -0.17 0.11 -0.04 1.64 1.76 2jopA11 LEU 48 HG 0.37 -0.01 -0.22 -0.04 1.64 1.74 2jopA11 LEU 48 HD13 0.36 0.08 -0.03 -0.04 0.93 1.30 2jopA11 LEU 48 HD23 0.37 -0.01 -0.05 -0.04 0.89 1.15 2jopA11 GLU 49 H 0.26 0.87 0.32 -0.55 8.60 9.51 2jopA11 GLU 49 HA 0.29 0.15 0.75 -0.75 4.29 4.74 2jopA11 GLU 49 HB2 0.18 -0.05 -0.24 -0.04 2.09 1.94 2jopA11 GLU 49 HB3 0.20 0.07 -0.33 -0.04 1.99 1.90 2jopA11 GLU 49 HG2 0.62 -0.04 -0.57 -0.04 2.34 2.32 2jopA11 GLU 49 HG3 0.31 0.01 -0.53 -0.04 2.34 2.08 2jopA11 VAL 50 H 0.41 0.62 0.14 -0.55 8.24 8.86 2jopA11 VAL 50 HA 0.35 0.20 1.11 -0.75 4.13 5.03 2jopA11 VAL 50 HB 0.70 0.07 -0.10 -0.04 2.12 2.75 2jopA11 VAL 50 HG13 0.57 -0.04 -0.16 -0.04 0.97 1.31 2jopA11 VAL 50 HG23 0.66 -0.01 -0.02 -0.04 0.95 1.54 2jopA11 TYR 51 H -0.53 0.69 0.30 -0.55 8.29 8.19 2jopA11 TYR 51 HA -0.62 0.18 0.81 -0.75 4.56 4.17 2jopA11 TYR 51 HB2 -3.15 -0.03 0.04 -0.04 3.06 -0.12 2jopA11 TYR 51 HB3 -1.25 0.04 0.26 -0.04 2.98 1.98 2jopA11 TYR 51 HD2 -0.86 -0.06 -0.16 -0.04 7.15 6.03 2jopA11 TYR 51 HE2 -0.21 0.07 -0.11 -0.04 6.85 6.57 2jopA11 LEU 52 H -0.29 0.65 0.35 -0.55 8.37 8.54 2jopA11 LEU 52 HA -0.24 0.13 0.54 -0.75 4.35 4.03 2jopA11 LEU 52 HB2 0.28 0.06 0.13 -0.04 1.64 2.08 2jopA11 LEU 52 HB3 0.54 0.04 -0.23 -0.04 1.64 1.95 2jopA11 LEU 52 HG 0.62 -0.05 -0.10 -0.04 1.64 2.07 2jopA11 LEU 52 HD13 0.46 -0.02 -0.06 -0.04 0.93 1.27 2jopA11 LEU 52 HD23 0.24 0.04 -0.36 -0.04 0.89 0.76 2jopA11 LYS 53 H -0.03 0.22 0.07 -0.55 8.42 8.12 2jopA11 LYS 53 HA 0.00 0.07 0.39 -0.75 4.32 4.03 2jopA11 LYS 53 HB2 0.11 0.01 -0.15 -0.04 1.87 1.80 2jopA11 LYS 53 HB3 0.25 0.13 0.28 -0.04 1.79 2.40 2jopA11 LYS 53 HG2 0.09 -0.02 -0.02 -0.04 1.46 1.46 2jopA11 LYS 53 HG3 0.06 0.00 -0.09 -0.04 1.46 1.40 2jopA11 LYS 53 HD2 0.03 -0.01 0.12 -0.04 1.69 1.79 2jopA11 LYS 53 HD3 0.04 0.07 0.03 -0.04 1.68 1.78 2jopA11 LYS 53 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 2jopA11 LYS 53 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 2jopA11 ASP 54 H -0.32 0.51 -1.00 -0.55 8.40 7.03 2jopA11 ASP 54 HA -0.24 0.04 0.30 -0.75 4.63 3.98 2jopA11 ASP 54 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.68 2jopA11 ASP 54 HB3 -0.04 0.33 -0.09 -0.04 2.70 2.86 2jopA11 GLY 55 H -0.42 0.29 0.23 -0.55 8.43 7.98 2jopA11 GLY 55 HA2 -0.15 0.14 0.65 -0.51 4.01 4.14 2jopA11 GLY 55 HA3 -0.73 0.04 0.24 -0.51 4.01 3.05 2jopA11 TRP 56 H 0.22 0.20 0.10 -0.55 7.97 7.94 2jopA11 TRP 56 HA 0.12 0.10 0.52 -0.75 4.62 4.61 2jopA11 TRP 56 HB2 0.05 -0.01 0.14 -0.04 3.23 3.38 2jopA11 TRP 56 HB3 0.06 0.00 -0.02 -0.04 3.23 3.23 2jopA11 TRP 56 HD1 0.03 0.00 0.00 -0.04 7.22 7.22 2jopA11 TRP 56 HE1 -0.23 0.02 -0.04 -0.04 10.20 9.90 2jopA11 TRP 56 HE3 0.10 -0.05 -0.50 -0.04 7.59 7.10 2jopA11 TRP 56 HZ2 -0.16 0.02 -0.07 -0.04 7.44 7.18 2jopA11 TRP 56 HZ3 0.05 0.06 -0.25 -0.04 7.13 6.94 2jopA11 TRP 56 HH2 -0.05 0.02 -0.26 -0.04 7.19 6.86 2jopA11 HIS 57 H 0.14 0.81 0.14 -0.55 8.41 8.95 2jopA11 HIS 57 HA 0.11 0.04 0.24 -0.75 4.63 4.27 2jopA11 HIS 57 HB2 0.14 0.12 0.22 -0.04 3.26 3.71 2jopA11 HIS 57 HB3 0.05 -0.07 -0.08 -0.04 3.20 3.06 2jopA11 HIS 57 HD2 0.02 0.07 -0.06 -0.04 6.97 6.96 2jopA11 HIS 57 HE1 -0.02 -0.04 0.09 -0.04 7.75 7.74 2jopA11 MET 58 H 0.18 0.23 0.26 -0.55 8.47 8.59 2jopA11 MET 58 HA 0.18 0.11 0.83 -0.75 4.52 4.88 2jopA11 MET 58 HB2 0.09 -0.11 0.23 -0.04 2.15 2.31 2jopA11 MET 58 HB3 0.13 0.04 0.07 -0.04 2.03 2.23 2jopA11 MET 58 HG2 0.11 -0.01 0.05 -0.04 2.63 2.73 2jopA11 MET 58 HG3 0.14 0.04 0.01 -0.04 2.56 2.71 2jopA11 MET 58 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.07 2jopA11 VAL 59 H 0.12 0.60 0.39 -0.55 8.24 8.80 2jopA11 VAL 59 HA -0.19 0.51 0.90 -0.75 4.13 4.59 2jopA11 VAL 59 HB -0.21 -0.18 0.17 -0.04 2.12 1.86 2jopA11 VAL 59 HG13 0.18 0.06 -0.09 -0.04 0.97 1.07 2jopA11 VAL 59 HG23 0.21 -0.07 -0.05 -0.04 0.95 0.99 2jopA11 CYS 60 H -0.33 0.21 0.26 -0.55 8.50 8.09 2jopA11 CYS 60 HA -0.68 0.20 0.68 -0.75 4.58 4.02 2jopA11 CYS 60 HB2 -0.34 -0.12 0.15 -0.04 2.97 2.62 2jopA11 CYS 60 HB3 -0.44 0.10 0.07 -0.04 2.97 2.66 2jopA11 SER 61 H -0.04 0.04 -0.57 -0.55 8.46 7.33 2jopA11 SER 61 HA 0.13 0.01 0.33 -0.75 4.49 4.20 2jopA11 SER 61 HB2 0.10 0.38 0.31 -0.04 3.95 4.70 2jopA11 SER 61 HB3 0.12 0.03 -0.10 -0.04 3.93 3.94 2jopA11 GLN 62 H 0.01 0.47 -0.30 -0.55 8.47 8.10 2jopA11 GLN 62 HA 0.03 0.17 0.50 -0.75 4.36 4.30 2jopA11 GLN 62 HB2 0.02 0.12 -0.04 -0.04 2.15 2.22 2jopA11 GLN 62 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.97 2jopA11 GLN 62 HG2 0.03 -0.04 0.01 -0.04 2.40 2.35 2jopA11 GLN 62 HG3 -0.01 0.01 -0.13 -0.04 2.39 2.22 2jopA11 GLN 62 HE21 0.05 0.05 -0.03 -0.04 6.97 7.00 2jopA11 GLN 62 HE22 0.06 -0.06 -0.02 -0.04 7.69 7.64 2jopA11 SER 63 H -0.08 -0.08 -1.00 -0.55 8.46 6.75 2jopA11 SER 63 HA -0.45 0.19 0.42 -0.75 4.49 3.89 2jopA11 SER 63 HB2 -0.71 0.03 -0.07 -0.04 3.95 3.17 2jopA11 SER 63 HB3 -1.19 0.14 0.17 -0.04 3.93 3.01 2jopA11 TRP 64 H -0.69 0.73 -0.03 -0.55 7.97 7.44 2jopA11 TRP 64 HA -0.18 -0.05 -0.09 -0.75 4.62 3.55 2jopA11 TRP 64 HB2 -0.39 0.16 -0.09 -0.04 3.23 2.87 2jopA11 TRP 64 HB3 -0.25 -0.04 -0.38 -0.04 3.23 2.52 2jopA11 TRP 64 HD1 -0.24 0.13 -0.17 -0.04 7.22 6.90 2jopA11 TRP 64 HE1 -0.45 0.10 0.07 -0.04 10.20 9.87 2jopA11 TRP 64 HE3 -0.51 0.21 -0.41 -0.04 7.59 6.84 2jopA11 TRP 64 HZ2 -0.74 0.05 -0.11 -0.04 7.44 6.60 2jopA11 TRP 64 HZ3 -0.30 -0.02 -0.10 -0.04 7.13 6.67 2jopA11 TRP 64 HH2 -0.29 0.05 -0.10 -0.04 7.19 6.81 2jopA11 GLY 65 H 0.11 0.42 0.08 -0.55 8.43 8.49 2jopA11 GLY 65 HA2 0.06 0.22 0.69 -0.51 4.01 4.48 2jopA11 GLY 65 HA3 0.07 -0.14 0.20 -0.51 4.01 3.63 2jopA11 ARG 66 H 0.03 0.35 -0.15 -0.55 8.46 8.13 2jopA11 ARG 66 HA 0.07 0.14 0.94 -0.75 4.34 4.73 2jopA11 ARG 66 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 2jopA11 ARG 66 HB3 0.05 0.04 -0.04 -0.04 1.80 1.80 2jopA11 ARG 66 HG2 0.10 0.04 -0.06 -0.04 1.67 1.71 2jopA11 ARG 66 HG3 0.13 0.01 0.04 -0.04 1.67 1.81 2jopA11 ARG 66 HD2 -0.04 -0.11 -0.29 -0.04 3.22 2.74 2jopA11 ARG 66 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 2jopA11 SER 67 H 0.05 0.12 0.09 -0.55 8.46 8.18 2jopA11 SER 67 HA 0.02 0.16 0.66 -0.75 4.49 4.58 2jopA11 SER 67 HB2 0.03 0.01 -0.04 -0.04 3.95 3.92 2jopA11 SER 67 HB3 0.02 0.03 -0.07 -0.04 3.93 3.87 2jopA11 SER 68 H -0.02 0.16 0.08 -0.55 8.46 8.13 2jopA11 SER 68 HA -0.09 0.09 0.63 -0.75 4.49 4.37 2jopA11 SER 68 HB2 -0.17 -0.00 0.24 -0.04 3.95 3.98 2jopA11 SER 68 HB3 -0.45 0.01 0.12 -0.04 3.93 3.56 2jopA11 LYS 69 H -0.05 0.50 0.03 -0.55 8.42 8.35 2jopA11 LYS 69 HA -0.05 0.06 0.58 -0.75 4.32 4.16 2jopA11 LYS 69 HB2 -0.01 0.08 -0.28 -0.04 1.87 1.62 2jopA11 LYS 69 HB3 0.01 -0.07 -0.31 -0.04 1.79 1.38 2jopA11 LYS 69 HG2 0.04 0.24 -0.42 -0.04 1.46 1.28 2jopA11 LYS 69 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 2jopA11 LYS 69 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 2jopA11 LYS 69 HD3 0.05 -0.07 -0.10 -0.04 1.68 1.51 2jopA11 LYS 69 HE2 0.10 0.36 0.02 -0.04 2.99 3.42 2jopA11 LYS 69 HE3 0.06 -0.06 0.00 -0.04 2.99 2.95 2jopA11 GLN 70 H -0.05 0.13 0.10 -0.55 8.47 8.12 2jopA11 GLN 70 HA -0.31 0.05 0.69 -0.75 4.36 4.04 2jopA11 GLN 70 HB2 -0.03 -0.00 0.22 -0.04 2.15 2.30 2jopA11 GLN 70 HB3 -0.28 0.04 0.08 -0.04 2.02 1.82 2jopA11 GLN 70 HG2 -0.18 0.02 0.06 -0.04 2.40 2.25 2jopA11 GLN 70 HG3 -0.08 -0.05 0.07 -0.04 2.39 2.28 2jopA11 GLN 70 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 2jopA11 GLN 70 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 2jopA11 TRP 71 H -0.32 0.19 0.17 -0.55 7.97 7.47 2jopA11 TRP 71 HA 0.03 -0.09 0.41 -0.75 4.62 4.22 2jopA11 TRP 71 HB2 0.02 0.26 0.12 -0.04 3.23 3.59 2jopA11 TRP 71 HB3 0.02 -0.05 0.02 -0.04 3.23 3.18 2jopA11 TRP 71 HD1 0.02 0.04 -0.12 -0.04 7.22 7.12 2jopA11 TRP 71 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.15 2jopA11 TRP 71 HE3 0.03 -0.14 0.14 -0.04 7.59 7.58 2jopA11 TRP 71 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 2jopA11 TRP 71 HZ3 0.03 -0.14 0.18 -0.04 7.13 7.15 2jopA11 TRP 71 HH2 0.02 0.05 0.02 -0.04 7.19 7.24 2jopA11 GLU 72 H 0.35 0.03 0.04 -0.55 8.60 8.48 2jopA11 GLU 72 HA 0.13 0.10 0.44 -0.75 4.29 4.21 2jopA11 GLU 72 HB2 0.10 0.26 -0.24 -0.04 2.09 2.17 2jopA11 GLU 72 HB3 0.12 -0.09 -0.08 -0.04 1.99 1.90 2jopA11 GLU 72 HG2 0.07 -0.04 -0.05 -0.04 2.34 2.28 2jopA11 GLU 72 HG3 0.08 -0.01 -0.11 -0.04 2.34 2.26 2jopA11 ASP 73 H 0.19 0.13 0.02 -0.55 8.40 8.19 2jopA11 ASP 73 HA 0.12 0.12 0.50 -0.75 4.63 4.62 2jopA11 ASP 73 HB2 0.09 0.21 0.08 -0.04 2.71 3.05 2jopA11 ASP 73 HB3 0.13 0.00 0.05 -0.04 2.70 2.85 2jopA11 PRO 74 HA 0.21 0.21 0.69 -0.51 4.44 5.05 2jopA11 PRO 74 HB2 0.26 0.15 0.30 -0.04 2.28 2.95 2jopA11 PRO 74 HB3 0.50 -0.15 0.24 -0.04 2.02 2.57 2jopA11 PRO 74 HG2 0.08 0.09 -0.05 -0.04 2.03 2.11 2jopA11 PRO 74 HG3 0.15 0.05 0.09 -0.04 2.03 2.28 2jopA11 PRO 74 HD2 0.08 0.13 0.10 -0.04 3.68 3.95 2jopA11 PRO 74 HD3 0.20 0.01 0.09 -0.04 3.65 3.91 2jopA11 SER 75 H 0.07 0.06 -0.55 -0.55 8.46 7.50 2jopA11 SER 75 HA -0.08 0.28 0.73 -0.75 4.49 4.66 2jopA11 SER 75 HB2 -0.08 -0.08 0.16 -0.04 3.95 3.90 2jopA11 SER 75 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.90 2jopA11 GLN 76 H -0.16 0.18 0.07 -0.55 8.47 8.02 2jopA11 GLN 76 HA -0.26 0.06 0.40 -0.75 4.36 3.80 2jopA11 GLN 76 HB2 -0.54 0.28 0.10 -0.04 2.15 1.95 2jopA11 GLN 76 HB3 -0.28 -0.04 -0.05 -0.04 2.02 1.61 2jopA11 GLN 76 HG2 0.05 -0.09 -0.35 -0.04 2.40 1.97 2jopA11 GLN 76 HG3 0.32 0.05 -0.13 -0.04 2.39 2.59 2jopA11 GLN 76 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2jopA11 GLN 76 HE22 -0.07 0.03 0.00 -0.04 7.69 7.61 2jopA11 ALA 77 H -1.02 0.75 -0.01 -0.55 8.40 7.57 2jopA11 ALA 77 HA -0.66 0.37 0.38 -0.75 4.34 3.68 2jopA11 ALA 77 HB3 -0.89 -0.00 0.12 -0.04 1.41 0.59 2jopA11 SER 78 H -0.26 0.37 -0.97 -0.55 8.46 7.05 2jopA11 SER 78 HA -0.11 0.06 0.24 -0.75 4.49 3.92 2jopA11 SER 78 HB2 -0.12 -0.06 0.02 -0.04 3.95 3.75 2jopA11 SER 78 HB3 -0.09 0.05 0.05 -0.04 3.93 3.90 2jopA11 LYS 79 H -0.10 0.17 -0.19 -0.55 8.42 7.74 2jopA11 LYS 79 HA -0.03 0.09 0.31 -0.75 4.32 3.94 2jopA11 LYS 79 HB2 -0.02 0.01 0.03 -0.04 1.87 1.86 2jopA11 LYS 79 HB3 -0.03 -0.01 -0.10 -0.04 1.79 1.60 2jopA11 LYS 79 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.13 2jopA11 LYS 79 HG3 -0.00 0.08 -0.29 -0.04 1.46 1.21 2jopA11 LYS 79 HD2 -0.00 0.06 0.01 -0.04 1.69 1.72 2jopA11 LYS 79 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 2jopA11 LYS 79 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2jopA11 LYS 79 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 2jopA11 VAL 80 H -0.07 0.19 -0.29 -0.55 8.24 7.52 2jopA11 VAL 80 HA 0.04 0.16 0.30 -0.75 4.13 3.88 2jopA11 VAL 80 HB 0.11 0.07 -0.02 -0.04 2.12 2.24 2jopA11 VAL 80 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 2jopA11 VAL 80 HG23 0.02 0.05 0.01 -0.04 0.95 0.98 2jopA11 CYS 81 H -0.03 0.39 -0.12 -0.55 8.50 8.19 2jopA11 CYS 81 HA 0.02 0.12 0.51 -0.75 4.58 4.48 2jopA11 CYS 81 HB2 -0.03 0.14 -0.42 -0.04 2.97 2.63 2jopA11 CYS 81 HB3 -0.00 0.02 -0.18 -0.04 2.97 2.77 2jopA11 GLN 82 H -0.02 0.32 -0.35 -0.55 8.47 7.87 2jopA11 GLN 82 HA -0.01 -0.04 0.63 -0.75 4.36 4.18 2jopA11 GLN 82 HB2 -0.02 0.12 0.14 -0.04 2.15 2.34 2jopA11 GLN 82 HB3 -0.02 0.10 0.17 -0.04 2.02 2.23 2jopA11 GLN 82 HG2 -0.01 0.01 -0.13 -0.04 2.40 2.23 2jopA11 GLN 82 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.34 2jopA11 GLN 82 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2jopA11 GLN 82 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2jopA11 ARG 83 H 0.00 0.44 -0.22 -0.55 8.46 8.14 2jopA11 ARG 83 HA 0.01 0.02 0.51 -0.75 4.34 4.12 2jopA11 ARG 83 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 2jopA11 ARG 83 HB3 0.04 0.18 0.17 -0.04 1.80 2.14 2jopA11 ARG 83 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 2jopA11 ARG 83 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 2jopA11 ARG 83 HD2 0.01 -0.03 0.10 -0.04 3.22 3.26 2jopA11 ARG 83 HD3 0.01 0.04 0.06 -0.04 3.22 3.29 2jopA11 LEU 84 H 0.01 0.13 -0.64 -0.55 8.37 7.33 2jopA11 LEU 84 HA 0.01 0.14 0.76 -0.75 4.35 4.51 2jopA11 LEU 84 HB2 0.02 -0.04 0.16 -0.04 1.64 1.74 2jopA11 LEU 84 HB3 0.01 -0.01 0.20 -0.04 1.64 1.80 2jopA11 LEU 84 HG 0.05 0.32 0.07 -0.04 1.64 2.04 2jopA11 LEU 84 HD13 0.06 -0.02 0.07 -0.04 0.93 1.00 2jopA11 LEU 84 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 2jopA11 ASN 85 H 0.00 0.33 -0.63 -0.55 8.53 7.68 2jopA11 ASN 85 HA -0.00 0.02 0.35 -0.75 4.76 4.38 2jopA11 ASN 85 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.97 2jopA11 ASN 85 HB3 -0.00 0.02 0.04 -0.04 2.79 2.80 2jopA11 ASN 85 HD21 0.00 0.04 -0.29 -0.04 7.03 6.74 2jopA11 ASN 85 HD22 -0.00 -0.04 -0.15 -0.04 7.74 7.50 2jopA11 CYS 86 H 0.00 0.64 -0.26 -0.55 8.50 8.34 2jopA11 CYS 86 HA 0.00 0.14 0.80 -0.75 4.58 4.77 2jopA11 CYS 86 HB2 0.00 -0.05 0.01 -0.04 2.97 2.89 2jopA11 CYS 86 HB3 0.00 0.04 0.13 -0.04 2.97 3.11 2jopA11 GLY 87 H -0.01 0.11 -0.19 -0.55 8.43 7.80 2jopA11 GLY 87 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 2jopA11 GLY 87 HA3 -0.01 0.14 0.80 -0.51 4.01 4.44 2jopA11 ASP 88 H -0.01 0.11 0.06 -0.55 8.40 8.01 2jopA11 ASP 88 HA -0.04 0.10 0.49 -0.75 4.63 4.43 2jopA11 ASP 88 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 2jopA11 ASP 88 HB3 -0.03 0.07 0.11 -0.04 2.70 2.81 2jopA11 PRO 89 HA -0.06 0.02 0.19 -0.51 4.44 4.08 2jopA11 PRO 89 HB2 -0.18 0.25 -0.23 -0.04 2.28 2.08 2jopA11 PRO 89 HB3 -0.23 -0.14 -0.73 -0.04 2.02 0.88 2jopA11 PRO 89 HG2 -0.08 0.43 0.12 -0.04 2.03 2.45 2jopA11 PRO 89 HG3 -0.19 -0.27 -0.30 -0.04 2.03 1.24 2jopA11 PRO 89 HD2 -0.06 0.11 0.14 -0.04 3.68 3.84 2jopA11 PRO 89 HD3 -0.09 0.01 0.10 -0.04 3.65 3.63 2jopA11 LEU 90 H -0.00 0.11 0.03 -0.55 8.37 7.96 2jopA11 LEU 90 HA 0.04 0.17 -1.04 -0.75 4.35 2.77 2jopA11 LEU 90 HB2 0.11 0.07 -0.07 -0.04 1.64 1.72 2jopA11 LEU 90 HB3 0.05 -0.01 -0.23 -0.04 1.64 1.41 2jopA11 LEU 90 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 2jopA11 LEU 90 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 2jopA11 LEU 90 HD23 0.17 0.02 -0.18 -0.04 0.89 0.85 2jopA11 SER 91 H 0.10 0.69 0.29 -0.55 8.46 8.99 2jopA11 SER 91 HA 0.26 0.08 0.76 -0.75 4.49 4.82 2jopA11 SER 91 HB2 0.64 -0.09 0.10 -0.04 3.95 4.56 2jopA11 SER 91 HB3 0.32 0.09 0.24 -0.04 3.93 4.54 2jopA11 LEU 92 H 0.20 0.06 0.20 -0.55 8.37 8.29 2jopA11 LEU 92 HA -0.02 0.43 0.78 -0.75 4.35 4.79 2jopA11 LEU 92 HB2 0.04 -0.17 0.16 -0.04 1.64 1.62 2jopA11 LEU 92 HB3 -0.06 0.03 0.01 -0.04 1.64 1.58 2jopA11 LEU 92 HG 0.18 0.04 -0.09 -0.04 1.64 1.73 2jopA11 LEU 92 HD13 0.17 -0.04 -0.04 -0.04 0.93 0.98 2jopA11 LEU 92 HD23 0.12 0.06 -0.08 -0.04 0.89 0.95 2jopA11 GLY 93 H -0.09 0.57 0.11 -0.55 8.43 8.48 2jopA11 GLY 93 HA2 -0.27 0.04 0.41 -0.51 4.01 3.67 2jopA11 GLY 93 HA3 -0.26 0.08 0.33 -0.51 4.01 3.65 2jopA11 PRO 94 HA 0.07 -0.06 0.46 -0.51 4.44 4.39 2jopA11 PRO 94 HB2 0.03 0.09 -0.05 -0.04 2.28 2.30 2jopA11 PRO 94 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 2jopA11 PRO 94 HG2 -0.03 0.04 0.06 -0.04 2.03 2.07 2jopA11 PRO 94 HG3 -0.04 0.03 0.02 -0.04 2.03 1.99 2jopA11 PRO 94 HD2 -0.13 0.11 0.17 -0.04 3.68 3.79 2jopA11 PRO 94 HD3 -0.09 0.10 0.09 -0.04 3.65 3.71 2jopA11 PHE 95 H 0.17 0.73 0.30 -0.55 8.34 8.99 2jopA11 PHE 95 HA 0.00 0.16 0.88 -0.75 4.62 4.91 2jopA11 PHE 95 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 2jopA11 PHE 95 HB3 0.04 0.00 -0.05 -0.04 3.06 3.01 2jopA11 PHE 95 HD2 0.03 0.06 -0.02 -0.04 7.28 7.30 2jopA11 PHE 95 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 2jopA11 PHE 95 HZ 0.02 0.06 0.02 -0.04 7.32 7.38 2jopA11 LEU 96 H -1.52 0.10 0.12 -0.55 8.37 6.53 2jopA11 LEU 96 HA -0.25 0.04 0.46 -0.75 4.35 3.84 2jopA11 LEU 96 HB2 -0.51 0.01 0.11 -0.04 1.64 1.21 2jopA11 LEU 96 HB3 -0.79 -0.02 0.06 -0.04 1.64 0.85 2jopA11 LEU 96 HG -0.20 0.14 -0.27 -0.04 1.64 1.27 2jopA11 LEU 96 HD13 -0.16 -0.03 0.05 -0.04 0.93 0.76 2jopA11 LEU 96 HD23 -0.17 0.00 -0.03 -0.04 0.89 0.65 2jopA11 LYS 97 H -0.17 0.12 0.16 -0.55 8.42 7.97 2jopA11 LYS 97 HA -0.22 -0.02 0.48 -0.75 4.32 3.81 2jopA11 LYS 97 HB2 -0.58 0.08 0.07 -0.04 1.87 1.40 2jopA11 LYS 97 HB3 -0.30 -0.03 0.13 -0.04 1.79 1.55 2jopA11 LYS 97 HG2 -0.16 -0.03 0.15 -0.04 1.46 1.38 2jopA11 LYS 97 HG3 -0.18 0.03 0.19 -0.04 1.46 1.45 2jopA11 LYS 97 HD2 -0.16 -0.04 -0.01 -0.04 1.69 1.44 2jopA11 LYS 97 HD3 -0.12 -0.02 0.03 -0.04 1.68 1.52 2jopA11 LYS 97 HE2 -0.18 0.03 0.02 -0.04 2.99 2.82 2jopA11 LYS 97 HE3 -0.33 0.08 0.04 -0.04 2.99 2.75 2jopA11 THR 98 H 0.00 0.12 0.28 -0.55 8.28 8.13 2jopA11 THR 98 HA -0.02 0.22 0.76 -0.75 4.39 4.60 2jopA11 THR 98 HB 0.17 -0.06 0.03 -0.04 4.32 4.42 2jopA11 THR 98 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.17 2jopA11 TYR 99 H -0.33 -0.06 -0.03 -0.55 8.29 7.32 2jopA11 TYR 99 HA 0.02 0.20 0.69 -0.75 4.56 4.72 2jopA11 TYR 99 HB2 0.01 -0.10 0.09 -0.04 3.06 3.01 2jopA11 TYR 99 HB3 0.04 0.06 -0.04 -0.04 2.98 2.99 2jopA11 TYR 99 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.94 2jopA11 TYR 99 HE2 0.01 0.07 -0.09 -0.04 6.85 6.80 2jopA11 THR 100 H 0.23 0.16 0.17 -0.55 8.28 8.29 2jopA11 THR 100 HA 0.04 0.30 0.70 -0.75 4.39 4.68 2jopA11 THR 100 HB 0.01 0.19 -0.07 -0.04 4.32 4.40 2jopA11 THR 100 HG23 0.05 -0.06 0.06 -0.04 1.22 1.23 2jopA11 PRO 101 HA 0.05 0.03 0.17 -0.51 4.44 4.19 2jopA11 PRO 101 HB2 0.04 0.05 -0.13 -0.04 2.28 2.20 2jopA11 PRO 101 HB3 0.05 0.10 -0.35 -0.04 2.02 1.79 2jopA11 PRO 101 HG2 0.03 -0.03 -0.10 -0.04 2.03 1.90 2jopA11 PRO 101 HG3 0.10 0.14 0.02 -0.04 2.03 2.25 2jopA11 PRO 101 HD2 0.03 0.11 0.10 -0.04 3.68 3.88 2jopA11 PRO 101 HD3 0.04 0.22 0.22 -0.04 3.65 4.08 2jopA11 GLN 102 H 0.04 -0.07 -1.16 -0.55 8.47 6.73 2jopA11 GLN 102 HA 0.05 0.19 0.69 -0.75 4.36 4.55 2jopA11 GLN 102 HB2 0.03 0.00 0.01 -0.04 2.15 2.15 2jopA11 GLN 102 HB3 0.03 -0.09 0.08 -0.04 2.02 2.00 2jopA11 GLN 102 HG2 0.05 0.03 -0.19 -0.04 2.40 2.25 2jopA11 GLN 102 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 2jopA11 GLN 102 HE21 0.04 0.01 -0.05 -0.04 6.97 6.93 2jopA11 GLN 102 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.65 2jopA11 SER 103 H 0.00 0.05 0.17 -0.55 8.46 8.13 2jopA11 SER 103 HA -0.11 0.24 0.91 -0.75 4.49 4.77 2jopA11 SER 103 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2jopA11 SER 103 HB3 0.03 0.03 -0.05 -0.04 3.93 3.90 2jopA11 SER 104 H -0.03 0.34 0.31 -0.55 8.46 8.53 2jopA11 SER 104 HA -0.04 0.13 0.68 -0.75 4.49 4.50 2jopA11 SER 104 HB2 0.11 -0.24 0.20 -0.04 3.95 3.97 2jopA11 SER 104 HB3 0.04 -0.01 -0.13 -0.04 3.93 3.80 2jopA11 ILE 105 H -0.16 0.67 0.33 -0.55 8.25 8.54 2jopA11 ILE 105 HA -0.23 0.04 1.05 -0.75 4.18 4.29 2jopA11 ILE 105 HB -0.28 0.07 -0.07 -0.04 1.89 1.56 2jopA11 ILE 105 HG12 -0.36 0.01 -0.13 -0.04 1.49 0.97 2jopA11 ILE 105 HG13 -0.09 0.09 -0.02 -0.04 1.21 1.14 2jopA11 ILE 105 HG23 -0.23 0.02 -0.36 -0.04 0.93 0.31 2jopA11 ILE 105 HD13 -0.24 -0.05 -0.27 -0.04 0.88 0.27 2jopA11 ILE 106 H -0.25 0.71 -0.00 -0.55 8.25 8.16 2jopA11 ILE 106 HA -0.51 -0.08 0.89 -0.75 4.18 3.73 2jopA11 ILE 106 HB -0.26 0.11 0.05 -0.04 1.89 1.75 2jopA11 ILE 106 HG12 -0.32 -0.09 -0.02 -0.04 1.49 1.02 2jopA11 ILE 106 HG13 -0.26 -0.02 -0.40 -0.04 1.21 0.49 2jopA11 ILE 106 HG23 -0.66 0.01 -0.11 -0.04 0.93 0.13 2jopA11 ILE 106 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.72 2jopA11 CYS 107 H -1.01 0.04 0.07 -0.55 8.50 7.05 2jopA11 CYS 107 HA -0.64 0.00 0.73 -0.75 4.58 3.92 2jopA11 CYS 107 HB2 -3.19 -0.05 -0.01 -0.04 2.97 -0.33 2jopA11 CYS 107 HB3 -1.01 0.41 0.33 -0.04 2.97 2.66 2jopA11 TYR 108 H -0.43 0.30 0.20 -0.55 8.29 7.81 2jopA11 TYR 108 HA -0.31 0.10 0.85 -0.75 4.56 4.44 2jopA11 TYR 108 HB2 -0.17 0.01 -0.03 -0.04 3.06 2.83 2jopA11 TYR 108 HB3 -0.12 -0.06 0.17 -0.04 2.98 2.92 2jopA11 TYR 108 HD2 -0.15 0.02 -0.06 -0.04 7.15 6.92 2jopA11 TYR 108 HE2 -0.11 0.02 -0.05 -0.04 6.85 6.67 2jopA11 GLY 109 H 0.13 0.23 0.20 -0.55 8.43 8.44 2jopA11 GLY 109 HA2 0.07 0.02 0.35 -0.51 4.01 3.93 2jopA11 GLY 109 HA3 0.12 0.19 1.02 -0.51 4.01 4.82 2jopA11 GLN 110 H 0.13 0.16 0.17 -0.55 8.47 8.39 2jopA11 GLN 110 HA 0.09 0.28 0.89 -0.75 4.36 4.86 2jopA11 GLN 110 HB2 0.06 0.02 -0.02 -0.04 2.15 2.17 2jopA11 GLN 110 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 2jopA11 GLN 110 HG2 0.06 0.10 -0.06 -0.04 2.40 2.45 2jopA11 GLN 110 HG3 0.06 0.00 0.10 -0.04 2.39 2.51 2jopA11 GLN 110 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 2jopA11 GLN 110 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2jopA11 LEU 111 H 0.07 0.21 0.03 -0.55 8.37 8.13 2jopA11 LEU 111 HA -0.06 -0.02 0.30 -0.75 4.35 3.80 2jopA11 LEU 111 HB2 0.05 0.11 0.10 -0.04 1.64 1.87 2jopA11 LEU 111 HB3 0.08 0.00 0.15 -0.04 1.64 1.83 2jopA11 LEU 111 HG 0.21 -0.04 -0.29 -0.04 1.64 1.47 2jopA11 LEU 111 HD13 -0.18 0.00 -0.09 -0.04 0.93 0.62 2jopA11 LEU 111 HD23 0.24 0.03 -0.04 -0.04 0.89 1.08 2jopA11 GLY 112 H -0.33 0.18 0.11 -0.55 8.43 7.84 2jopA11 GLY 112 HA2 0.07 -0.15 0.34 -0.51 4.01 3.77 2jopA11 GLY 112 HA3 0.15 0.27 0.89 -0.51 4.01 4.80 2jopA11 SER 113 H 0.03 0.48 -0.13 -0.55 8.46 8.29 2jopA11 SER 113 HA 0.07 0.15 0.59 -0.75 4.49 4.54 2jopA11 SER 113 HB2 0.14 0.00 0.30 -0.04 3.95 4.35 2jopA11 SER 113 HB3 0.10 -0.01 0.13 -0.04 3.93 4.11 2jopA11 PHE 114 H 0.18 0.82 0.43 -0.55 8.34 9.21 2jopA11 PHE 114 HA 0.42 0.13 0.59 -0.75 4.62 5.01 2jopA11 PHE 114 HB2 -0.28 0.11 -0.16 -0.04 3.15 2.78 2jopA11 PHE 114 HB3 0.10 -0.03 0.07 -0.04 3.06 3.16 2jopA11 PHE 114 HD2 -0.30 0.06 -0.37 -0.04 7.28 6.63 2jopA11 PHE 114 HE2 -0.89 -0.04 -0.11 -0.04 7.38 6.29 2jopA11 PHE 114 HZ -1.34 0.05 -0.09 -0.04 7.32 5.90 2jopA11 SER 115 H 0.20 0.28 -0.65 -0.55 8.46 7.75 2jopA11 SER 115 HA 0.11 0.13 0.61 -0.75 4.49 4.60 2jopA11 SER 115 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 2jopA11 SER 115 HB3 0.07 -0.03 0.02 -0.04 3.93 3.95 2jopA11 ASN 116 H 0.15 0.21 -0.04 -0.55 8.53 8.30 2jopA11 ASN 116 HA 0.01 0.11 0.60 -0.75 4.76 4.72 2jopA11 ASN 116 HB2 0.02 0.08 -0.22 -0.04 2.88 2.73 2jopA11 ASN 116 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.71 2jopA11 ASN 116 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 2jopA11 ASN 116 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 2jopA11 CYS 117 H -0.09 0.24 0.14 -0.55 8.50 8.24 2jopA11 CYS 117 HA -0.34 -0.02 0.78 -0.75 4.58 4.25 2jopA11 CYS 117 HB2 -0.30 0.05 -0.11 -0.04 2.97 2.57 2jopA11 CYS 117 HB3 -0.39 -0.08 -0.03 -0.04 2.97 2.43 2jopA11 SER 118 H -0.26 0.22 -0.05 -0.55 8.46 7.83 2jopA11 SER 118 HA -0.03 0.10 0.48 -0.75 4.49 4.29 2jopA11 SER 118 HB2 0.05 0.15 0.03 -0.04 3.95 4.14 2jopA11 SER 118 HB3 0.02 0.01 0.12 -0.04 3.93 4.05 2jopA11 HIS 119 H 0.10 0.12 0.11 -0.55 8.41 8.20 2jopA11 HIS 119 HA -0.08 0.09 0.53 -0.75 4.63 4.41 2jopA11 HIS 119 HB2 -0.03 -0.08 0.11 -0.04 3.26 3.21 2jopA11 HIS 119 HB3 -0.03 0.26 -0.03 -0.04 3.20 3.35 2jopA11 HIS 119 HD2 -0.05 -0.14 -0.15 -0.04 6.97 6.58 2jopA11 HIS 119 HE1 0.01 0.02 0.07 -0.04 7.75 7.82 2jopA11 SER 120 H -0.13 0.68 0.26 -0.55 8.46 8.73 2jopA11 SER 120 HA -0.08 -0.08 0.43 -0.75 4.49 4.01 2jopA11 SER 120 HB2 -0.15 -0.07 -0.40 -0.04 3.95 3.30 2jopA11 SER 120 HB3 -0.01 0.00 -0.08 -0.04 3.93 3.79 2jopA11 ARG 121 H -0.00 -0.05 0.13 -0.55 8.46 7.99 2jopA11 ARG 121 HA 0.03 0.27 0.80 -0.75 4.34 4.68 2jopA11 ARG 121 HB2 0.01 -0.12 0.12 -0.04 1.90 1.87 2jopA11 ARG 121 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 2jopA11 ARG 121 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 2jopA11 ARG 121 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2jopA11 ARG 121 HD2 0.04 0.11 -0.72 -0.04 3.22 2.61 2jopA11 ARG 121 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 2jopA11 ASN 122 H 0.01 -0.05 0.07 -0.55 8.53 8.02 2jopA11 ASN 122 HA 0.00 0.20 0.61 -0.75 4.76 4.82 2jopA11 ASN 122 HB2 -0.01 -0.03 -0.09 -0.04 2.88 2.71 2jopA11 ASN 122 HB3 -0.02 -0.06 0.10 -0.04 2.79 2.77 2jopA11 ASN 122 HD21 -0.00 -0.07 0.02 -0.04 7.03 6.93 2jopA11 ASN 122 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 2jopA11 ASP 123 H -0.00 0.16 0.13 -0.55 8.40 8.14 2jopA11 ASP 123 HA 0.02 0.12 0.37 -0.75 4.63 4.40 2jopA11 ASP 123 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 2jopA11 ASP 123 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.69 2jopA11 MET 124 H 0.01 0.11 -0.23 -0.55 8.47 7.81 2jopA11 MET 124 HA 0.21 0.12 0.45 -0.75 4.52 4.55 2jopA11 MET 124 HB2 0.02 -0.02 -0.10 -0.04 2.15 2.01 2jopA11 MET 124 HB3 -0.08 0.19 -0.11 -0.04 2.03 1.98 2jopA11 MET 124 HG2 -0.04 -0.06 -0.07 -0.04 2.63 2.42 2jopA11 MET 124 HG3 -0.06 -0.09 -0.04 -0.04 2.56 2.33 2jopA11 MET 124 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.92 2jopA11 CYS 125 H 0.28 0.22 0.06 -0.55 8.50 8.51 2jopA11 CYS 125 HA -0.02 0.19 0.50 -0.75 4.58 4.50 2jopA11 CYS 125 HB2 -0.02 0.09 0.13 -0.04 2.97 3.13 2jopA11 CYS 125 HB3 -0.04 -0.00 0.09 -0.04 2.97 2.98 2jopA11 HIS 126 H -0.05 0.30 -1.13 -0.55 8.41 6.98 2jopA11 HIS 126 HA 0.03 0.08 0.22 -0.75 4.63 4.20 2jopA11 HIS 126 HB2 0.03 0.24 0.40 -0.04 3.26 3.89 2jopA11 HIS 126 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 2jopA11 HIS 126 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2jopA11 HIS 126 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2jopA11 SER 127 H 0.17 -0.10 -0.53 -0.55 8.46 7.46 2jopA11 SER 127 HA 0.27 0.08 0.32 -0.75 4.49 4.41 2jopA11 SER 127 HB2 0.08 0.30 0.11 -0.04 3.95 4.39 2jopA11 SER 127 HB3 0.17 0.02 0.02 -0.04 3.93 4.09 2jopA11 LEU 128 H 0.12 0.03 -0.15 -0.55 8.37 7.82 2jopA11 LEU 128 HA 0.06 0.01 0.42 -0.75 4.35 4.09 2jopA11 LEU 128 HB2 0.05 0.02 0.01 -0.04 1.64 1.68 2jopA11 LEU 128 HB3 0.07 -0.09 -0.01 -0.04 1.64 1.57 2jopA11 LEU 128 HG 0.03 0.14 -0.15 -0.04 1.64 1.62 2jopA11 LEU 128 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 2jopA11 LEU 128 HD23 0.03 0.02 -0.09 -0.04 0.89 0.82 2jopA11 GLY 129 H 0.05 0.00 -0.47 -0.55 8.43 7.47 2jopA11 GLY 129 HA2 0.14 0.10 0.73 -0.51 4.01 4.47 2jopA11 GLY 129 HA3 0.13 0.21 0.30 -0.51 4.01 4.13 2jopA11 LEU 130 H -0.07 0.32 0.21 -0.55 8.37 8.29 2jopA11 LEU 130 HA 0.04 0.54 0.83 -0.75 4.35 5.00 2jopA11 LEU 130 HB2 0.09 0.03 0.04 -0.04 1.64 1.76 2jopA11 LEU 130 HB3 0.10 -0.09 -0.09 -0.04 1.64 1.52 2jopA11 LEU 130 HG 0.14 0.02 -0.48 -0.04 1.64 1.29 2jopA11 LEU 130 HD13 0.28 -0.04 -0.09 -0.04 0.93 1.04 2jopA11 LEU 130 HD23 0.22 0.03 -0.19 -0.04 0.89 0.91 2jopA11 THR 131 H 0.04 0.26 0.01 -0.55 8.28 8.04 2jopA11 THR 131 HA -0.05 0.08 0.76 -0.75 4.39 4.42 2jopA11 THR 131 HB 0.01 -0.01 -0.08 -0.04 4.32 4.21 2jopA11 THR 131 HG23 0.02 0.06 -0.17 -0.04 1.22 1.08 2jopA11 CYS 132 H 0.00 0.25 -0.03 -0.55 8.50 8.17 2jopA11 CYS 132 HA 0.02 -0.26 0.09 -0.75 4.58 3.66 2jopA11 CYS 132 HB2 0.01 0.05 0.21 -0.04 2.97 3.20 2jopA11 CYS 132 HB3 0.00 0.12 -0.11 -0.04 2.97 2.94 2jopA11 LEU 133 H 0.02 0.13 -1.07 -0.55 8.37 6.91 2jopA11 LEU 133 HA 0.03 0.05 0.25 -0.75 4.35 3.93 2jopA11 LEU 133 HB2 -0.00 -0.20 -0.07 -0.04 1.64 1.33 2jopA11 LEU 133 HB3 0.01 0.36 0.25 -0.04 1.64 2.21 2jopA11 LEU 133 HG 0.01 0.03 -0.14 -0.04 1.64 1.51 2jopA11 LEU 133 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.85 2jopA11 LEU 133 HD23 -0.01 -0.04 0.07 -0.04 0.89 0.88 2jopA11 GLU 134 H 0.02 0.62 0.16 -0.55 8.60 8.86 2jopA11 GLU 134 HA 0.07 0.18 0.65 -0.75 4.29 4.43 2jopA11 GLU 134 HB2 0.04 -0.02 0.03 -0.04 2.09 2.09 2jopA11 GLU 134 HB3 0.03 -0.01 -0.19 -0.04 1.99 1.78 2jopA11 GLU 134 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2jopA11 GLU 134 HG3 0.02 0.03 0.05 -0.04 2.34 2.40