============================================================================= 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 -96.912 -8.694 -34.145 -99.200 -91.000 TRP6 4 1.020 -94.661 -9.054 -34.753 -99.200 -91.000 TYR 5 0.840 -102.920 -10.123 -31.911 -99.200 -91.000 PHE 9 1.000 -97.645 -6.119 -26.649 -99.200 -91.000 TYR 27 0.840 -94.234 -1.119 -21.513 -99.200 -91.000 TRP 32 1.040 -90.129 -0.002 -23.086 -99.200 -91.000 TRP6 32 1.020 -91.061 0.235 -25.242 -99.200 -91.000 HIS 33 0.900 -89.077 -8.705 -22.329 -99.200 -91.000 TRP 40 1.040 -93.237 -14.955 -29.820 -99.200 -91.000 TRP6 40 1.020 -92.135 -12.869 -29.737 -99.200 -91.000 TRP 47 1.040 -90.762 -8.779 -50.739 -99.200 -91.000 TRP6 47 1.020 -91.292 -6.622 -49.941 -99.200 -91.000 PHE 71 1.000 -81.674 -2.367 -40.192 -99.200 -91.000 TYR 75 0.840 -81.045 -8.229 -32.564 -99.200 -91.000 TYR 84 0.840 -87.230 -19.640 -28.187 -99.200 -91.000 PHE 90 1.000 -95.016 -9.951 -29.398 -99.200 -91.000 HIS 95 0.900 -81.581 -18.318 -22.002 -99.200 -91.000 HIS 102 0.900 -77.088 -16.583 -37.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA9 ARG 25 H -0.01 -0.10 -0.02 -0.55 8.46 7.78 2jopA9 ARG 25 HA -0.05 -0.09 0.21 -0.75 4.34 3.65 2jopA9 ARG 25 HB2 0.03 -0.00 0.06 -0.04 1.90 1.95 2jopA9 ARG 25 HB3 0.03 0.07 0.15 -0.04 1.80 2.01 2jopA9 ARG 25 HG2 -0.03 -0.02 -0.16 -0.04 1.67 1.41 2jopA9 ARG 25 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.57 2jopA9 ARG 25 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 2jopA9 ARG 25 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 2jopA9 LEU 26 H -0.27 0.10 0.08 -0.55 8.37 7.73 2jopA9 LEU 26 HA -0.82 0.04 0.34 -0.75 4.35 3.16 2jopA9 LEU 26 HB2 -0.14 0.10 -0.15 -0.04 1.64 1.41 2jopA9 LEU 26 HB3 -0.13 0.05 0.05 -0.04 1.64 1.57 2jopA9 LEU 26 HG -0.07 -0.06 -0.16 -0.04 1.64 1.31 2jopA9 LEU 26 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 2jopA9 LEU 26 HD23 0.06 -0.00 -0.00 -0.04 0.89 0.90 2jopA9 SER 27 H -1.19 0.07 0.02 -0.55 8.46 6.82 2jopA9 SER 27 HA -1.89 0.20 0.60 -0.75 4.49 2.65 2jopA9 SER 27 HB2 -0.72 0.43 -0.49 -0.04 3.95 3.13 2jopA9 SER 27 HB3 -2.02 -0.06 -0.11 -0.04 3.93 1.69 2jopA9 TRP 28 H -1.02 0.20 0.04 -0.55 7.97 6.64 2jopA9 TRP 28 HA -0.15 0.20 0.27 -0.75 4.62 4.19 2jopA9 TRP 28 HB2 -0.04 -0.02 0.10 -0.04 3.23 3.22 2jopA9 TRP 28 HB3 -0.10 0.05 0.00 -0.04 3.23 3.14 2jopA9 TRP 28 HD1 -0.11 -0.01 -0.25 -0.04 7.22 6.81 2jopA9 TRP 28 HE1 0.01 0.04 -0.10 -0.04 10.20 10.11 2jopA9 TRP 28 HE3 0.12 0.01 -0.04 -0.04 7.59 7.64 2jopA9 TRP 28 HZ2 -0.06 0.02 -0.07 -0.04 7.44 7.29 2jopA9 TRP 28 HZ3 0.10 0.04 -0.05 -0.04 7.13 7.17 2jopA9 TRP 28 HH2 -0.00 0.10 -0.06 -0.04 7.19 7.19 2jopA9 TYR 29 H -0.49 -0.08 -0.85 -0.55 8.29 6.32 2jopA9 TYR 29 HA 0.05 0.23 0.86 -0.75 4.56 4.95 2jopA9 TYR 29 HB2 0.02 0.04 0.08 -0.04 3.06 3.16 2jopA9 TYR 29 HB3 0.09 0.02 -0.03 -0.04 2.98 3.02 2jopA9 TYR 29 HD2 0.06 0.00 -0.28 -0.04 7.15 6.90 2jopA9 TYR 29 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.75 2jopA9 ASP 30 H -0.34 0.29 -0.06 -0.55 8.40 7.75 2jopA9 ASP 30 HA 0.07 0.16 0.57 -0.75 4.63 4.68 2jopA9 ASP 30 HB2 -0.38 0.25 0.29 -0.04 2.71 2.83 2jopA9 ASP 30 HB3 -0.05 -0.12 0.08 -0.04 2.70 2.56 2jopA9 PRO 31 HA 0.05 0.16 0.37 -0.51 4.44 4.52 2jopA9 PRO 31 HB2 0.04 0.05 0.03 -0.04 2.28 2.35 2jopA9 PRO 31 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2jopA9 PRO 31 HG2 0.03 0.01 0.05 -0.04 2.03 2.09 2jopA9 PRO 31 HG3 0.04 0.07 0.09 -0.04 2.03 2.18 2jopA9 PRO 31 HD2 0.04 -0.01 0.26 -0.04 3.68 3.93 2jopA9 PRO 31 HD3 0.07 0.27 0.28 -0.04 3.65 4.23 2jopA9 ASP 32 H 0.05 -0.04 -0.36 -0.55 8.40 7.50 2jopA9 ASP 32 HA 0.05 0.20 0.61 -0.75 4.63 4.74 2jopA9 ASP 32 HB2 0.07 -0.09 0.01 -0.04 2.71 2.65 2jopA9 ASP 32 HB3 0.05 0.03 0.06 -0.04 2.70 2.79 2jopA9 PHE 33 H 0.15 0.16 -0.38 -0.55 8.34 7.71 2jopA9 PHE 33 HA -0.11 0.04 0.29 -0.75 4.62 4.09 2jopA9 PHE 33 HB2 -0.18 -0.13 0.13 -0.04 3.15 2.94 2jopA9 PHE 33 HB3 -0.15 0.01 -0.12 -0.04 3.06 2.76 2jopA9 PHE 33 HD2 -0.31 -0.05 -0.27 -0.04 7.28 6.62 2jopA9 PHE 33 HE2 -0.58 -0.04 -0.13 -0.04 7.38 6.59 2jopA9 PHE 33 HZ -0.14 0.07 -0.15 -0.04 7.32 7.06 2jopA9 GLN 34 H -0.47 0.24 0.22 -0.55 8.47 7.91 2jopA9 GLN 34 HA 0.02 0.22 0.93 -0.75 4.36 4.77 2jopA9 GLN 34 HB2 -0.20 -0.06 0.17 -0.04 2.15 2.02 2jopA9 GLN 34 HB3 0.09 0.02 -0.02 -0.04 2.02 2.07 2jopA9 GLN 34 HG2 0.04 0.06 -0.06 -0.04 2.40 2.40 2jopA9 GLN 34 HG3 -0.01 0.10 -0.13 -0.04 2.39 2.31 2jopA9 GLN 34 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2jopA9 GLN 34 HE22 0.03 0.07 -0.02 -0.04 7.69 7.72 2jopA9 ALA 35 H 0.10 0.35 0.17 -0.55 8.40 8.48 2jopA9 ALA 35 HA 0.24 0.20 0.81 -0.75 4.34 4.83 2jopA9 ALA 35 HB3 0.20 -0.02 -0.09 -0.04 1.41 1.46 2jopA9 ARG 36 H 0.27 0.57 0.27 -0.55 8.46 9.03 2jopA9 ARG 36 HA 0.11 0.10 0.45 -0.75 4.34 4.25 2jopA9 ARG 36 HB2 0.05 0.00 0.17 -0.04 1.90 2.08 2jopA9 ARG 36 HB3 0.12 0.13 -0.17 -0.04 1.80 1.83 2jopA9 ARG 36 HG2 0.21 -0.06 -0.24 -0.04 1.67 1.54 2jopA9 ARG 36 HG3 0.04 -0.01 -0.41 -0.04 1.67 1.24 2jopA9 ARG 36 HD2 -0.24 -0.06 -0.14 -0.04 3.22 2.74 2jopA9 ARG 36 HD3 -0.06 0.08 -0.06 -0.04 3.22 3.15 2jopA9 LEU 37 H 0.03 0.26 0.15 -0.55 8.37 8.26 2jopA9 LEU 37 HA 0.05 0.32 0.81 -0.75 4.35 4.77 2jopA9 LEU 37 HB2 -0.02 0.05 -0.12 -0.04 1.64 1.50 2jopA9 LEU 37 HB3 -0.05 -0.07 -0.34 -0.04 1.64 1.14 2jopA9 LEU 37 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 2jopA9 LEU 37 HD13 -0.09 -0.09 -0.46 -0.04 0.93 0.25 2jopA9 LEU 37 HD23 0.01 0.11 -0.39 -0.04 0.89 0.58 2jopA9 THR 38 H 0.02 0.74 0.25 -0.55 8.28 8.74 2jopA9 THR 38 HA -0.04 0.22 0.70 -0.75 4.39 4.52 2jopA9 THR 38 HB -0.06 -0.16 0.15 -0.04 4.32 4.21 2jopA9 THR 38 HG23 -0.14 0.01 -0.26 -0.04 1.22 0.79 2jopA9 ARG 39 H -0.04 0.19 0.16 -0.55 8.46 8.22 2jopA9 ARG 39 HA -0.02 0.05 0.34 -0.75 4.34 3.95 2jopA9 ARG 39 HB2 -0.05 0.15 0.17 -0.04 1.90 2.13 2jopA9 ARG 39 HB3 -0.05 -0.01 0.25 -0.04 1.80 1.95 2jopA9 ARG 39 HG2 -0.01 -0.04 -0.27 -0.04 1.67 1.31 2jopA9 ARG 39 HG3 -0.03 -0.05 -0.02 -0.04 1.67 1.53 2jopA9 ARG 39 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2jopA9 ARG 39 HD3 -0.02 0.04 0.07 -0.04 3.22 3.27 2jopA9 SER 40 H -0.01 0.14 -0.20 -0.55 8.46 7.84 2jopA9 SER 40 HA 0.04 0.15 0.70 -0.75 4.49 4.62 2jopA9 SER 40 HB2 0.10 0.02 -0.15 -0.04 3.95 3.89 2jopA9 SER 40 HB3 0.02 0.12 -0.10 -0.04 3.93 3.93 2jopA9 ASN 41 H 0.04 0.16 0.18 -0.55 8.53 8.37 2jopA9 ASN 41 HA -0.00 0.19 0.76 -0.75 4.76 4.96 2jopA9 ASN 41 HB2 0.01 -0.02 0.07 -0.04 2.88 2.91 2jopA9 ASN 41 HB3 0.02 0.02 0.03 -0.04 2.79 2.82 2jopA9 ASN 41 HD21 -0.00 0.02 0.30 -0.04 7.03 7.31 2jopA9 ASN 41 HD22 -0.00 -0.00 0.08 -0.04 7.74 7.77 2jopA9 SER 42 H 0.03 0.10 0.05 -0.55 8.46 8.09 2jopA9 SER 42 HA 0.00 0.20 0.93 -0.75 4.49 4.86 2jopA9 SER 42 HB2 0.03 0.03 0.02 -0.04 3.95 3.99 2jopA9 SER 42 HB3 0.02 0.21 0.24 -0.04 3.93 4.35 2jopA9 LYS 43 H -0.01 0.26 0.17 -0.55 8.42 8.29 2jopA9 LYS 43 HA -0.02 0.21 0.59 -0.75 4.32 4.34 2jopA9 LYS 43 HB2 -0.01 0.01 0.18 -0.04 1.87 2.01 2jopA9 LYS 43 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 2jopA9 LYS 43 HG2 -0.01 -0.09 0.12 -0.04 1.46 1.44 2jopA9 LYS 43 HG3 -0.00 0.09 -0.16 -0.04 1.46 1.34 2jopA9 LYS 43 HD2 -0.00 0.09 0.04 -0.04 1.69 1.78 2jopA9 LYS 43 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.60 2jopA9 LYS 43 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 2jopA9 LYS 43 HE3 -0.00 -0.10 0.04 -0.04 2.99 2.88 2jopA9 CYS 44 H -0.02 -0.07 -0.40 -0.55 8.50 7.47 2jopA9 CYS 44 HA -0.02 0.17 0.88 -0.75 4.58 4.85 2jopA9 CYS 44 HB2 -0.01 -0.03 0.02 -0.04 2.97 2.91 2jopA9 CYS 44 HB3 -0.01 0.18 0.19 -0.04 2.97 3.29 2jopA9 GLN 45 H -0.05 0.15 -0.33 -0.55 8.47 7.69 2jopA9 GLN 45 HA -0.26 0.05 0.53 -0.75 4.36 3.93 2jopA9 GLN 45 HB2 0.02 -0.12 0.08 -0.04 2.15 2.09 2jopA9 GLN 45 HB3 -0.21 0.03 0.04 -0.04 2.02 1.83 2jopA9 GLN 45 HG2 -0.05 0.40 -0.09 -0.04 2.40 2.63 2jopA9 GLN 45 HG3 -0.01 -0.19 -0.47 -0.04 2.39 1.67 2jopA9 GLN 45 HE21 0.02 0.25 -0.05 -0.04 6.97 7.14 2jopA9 GLN 45 HE22 0.05 -0.08 -0.03 -0.04 7.69 7.59 2jopA9 GLY 46 H -0.52 0.54 0.26 -0.55 8.43 8.17 2jopA9 GLY 46 HA2 -0.11 0.00 0.41 -0.51 4.01 3.81 2jopA9 GLY 46 HA3 -0.08 0.12 0.25 -0.51 4.01 3.79 2jopA9 GLN 47 H -0.01 0.41 0.21 -0.55 8.47 8.54 2jopA9 GLN 47 HA 0.06 0.06 0.62 -0.75 4.36 4.34 2jopA9 GLN 47 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 2jopA9 GLN 47 HB3 0.04 0.04 0.00 -0.04 2.02 2.07 2jopA9 GLN 47 HG2 -0.65 -0.11 0.05 -0.04 2.40 1.64 2jopA9 GLN 47 HG3 -0.38 0.07 0.03 -0.04 2.39 2.06 2jopA9 GLN 47 HE21 0.42 0.01 -0.06 -0.04 6.97 7.30 2jopA9 GLN 47 HE22 0.20 0.04 -0.17 -0.04 7.69 7.72 2jopA9 LEU 48 H 0.20 0.17 0.21 -0.55 8.37 8.41 2jopA9 LEU 48 HA 0.17 0.24 0.53 -0.75 4.35 4.53 2jopA9 LEU 48 HB2 0.23 0.03 0.07 -0.04 1.64 1.93 2jopA9 LEU 48 HB3 0.28 -0.07 0.21 -0.04 1.64 2.02 2jopA9 LEU 48 HG 0.34 -0.04 -0.30 -0.04 1.64 1.60 2jopA9 LEU 48 HD13 0.27 0.07 -0.10 -0.04 0.93 1.13 2jopA9 LEU 48 HD23 0.54 -0.02 -0.05 -0.04 0.89 1.31 2jopA9 GLU 49 H 0.20 0.82 0.43 -0.55 8.60 9.50 2jopA9 GLU 49 HA 0.30 0.14 0.85 -0.75 4.29 4.82 2jopA9 GLU 49 HB2 0.13 -0.04 -0.11 -0.04 2.09 2.03 2jopA9 GLU 49 HB3 0.16 0.01 -0.03 -0.04 1.99 2.09 2jopA9 GLU 49 HG2 0.69 -0.03 -0.40 -0.04 2.34 2.57 2jopA9 GLU 49 HG3 0.29 0.02 -0.34 -0.04 2.34 2.27 2jopA9 VAL 50 H 0.36 0.66 0.12 -0.55 8.24 8.82 2jopA9 VAL 50 HA 0.18 0.18 1.06 -0.75 4.13 4.80 2jopA9 VAL 50 HB 0.37 0.00 0.07 -0.04 2.12 2.52 2jopA9 VAL 50 HG13 -0.04 -0.00 -0.19 -0.04 0.97 0.70 2jopA9 VAL 50 HG23 0.43 0.00 -0.16 -0.04 0.95 1.17 2jopA9 TYR 51 H -0.49 0.84 0.31 -0.55 8.29 8.40 2jopA9 TYR 51 HA -0.94 0.26 0.75 -0.75 4.56 3.88 2jopA9 TYR 51 HB2 -3.59 0.00 -0.08 -0.04 3.06 -0.65 2jopA9 TYR 51 HB3 -1.14 -0.00 0.21 -0.04 2.98 2.00 2jopA9 TYR 51 HD2 -1.05 -0.01 -0.27 -0.04 7.15 5.77 2jopA9 TYR 51 HE2 -0.24 0.06 -0.26 -0.04 6.85 6.36 2jopA9 LEU 52 H -0.50 0.68 0.18 -0.55 8.37 8.18 2jopA9 LEU 52 HA -0.52 0.14 0.96 -0.75 4.35 4.19 2jopA9 LEU 52 HB2 0.10 0.04 0.09 -0.04 1.64 1.82 2jopA9 LEU 52 HB3 0.38 0.01 0.02 -0.04 1.64 2.01 2jopA9 LEU 52 HG -0.04 -0.13 0.32 -0.04 1.64 1.75 2jopA9 LEU 52 HD13 0.27 0.08 0.04 -0.04 0.93 1.28 2jopA9 LEU 52 HD23 0.35 0.00 -0.01 -0.04 0.89 1.20 2jopA9 LYS 53 H -0.66 0.28 -0.09 -0.55 8.42 7.39 2jopA9 LYS 53 HA -0.38 0.07 0.32 -0.75 4.32 3.57 2jopA9 LYS 53 HB2 -0.12 0.03 0.02 -0.04 1.87 1.77 2jopA9 LYS 53 HB3 -0.11 -0.03 -0.03 -0.04 1.79 1.58 2jopA9 LYS 53 HG2 -0.10 0.00 -0.45 -0.04 1.46 0.87 2jopA9 LYS 53 HG3 -0.13 0.03 0.05 -0.04 1.46 1.37 2jopA9 LYS 53 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 2jopA9 LYS 53 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.62 2jopA9 LYS 53 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2jopA9 LYS 53 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2jopA9 ASP 54 H -0.44 0.85 0.22 -0.55 8.40 8.48 2jopA9 ASP 54 HA -0.08 0.18 0.77 -0.75 4.63 4.75 2jopA9 ASP 54 HB2 -0.03 -0.01 0.06 -0.04 2.71 2.68 2jopA9 ASP 54 HB3 -0.07 0.03 -0.15 -0.04 2.70 2.47 2jopA9 GLY 55 H -0.38 0.28 0.10 -0.55 8.43 7.88 2jopA9 GLY 55 HA2 -0.28 0.20 0.70 -0.51 4.01 4.12 2jopA9 GLY 55 HA3 -0.71 0.04 0.32 -0.51 4.01 3.15 2jopA9 TRP 56 H 0.13 0.28 0.06 -0.55 7.97 7.89 2jopA9 TRP 56 HA 0.09 0.18 0.63 -0.75 4.62 4.76 2jopA9 TRP 56 HB2 0.02 0.02 0.14 -0.04 3.23 3.37 2jopA9 TRP 56 HB3 0.03 -0.02 0.02 -0.04 3.23 3.22 2jopA9 TRP 56 HD1 -0.03 0.03 -0.06 -0.04 7.22 7.12 2jopA9 TRP 56 HE1 -0.44 0.02 -0.10 -0.04 10.20 9.64 2jopA9 TRP 56 HE3 0.06 -0.05 -0.56 -0.04 7.59 7.01 2jopA9 TRP 56 HZ2 -0.27 0.02 -0.11 -0.04 7.44 7.04 2jopA9 TRP 56 HZ3 0.03 0.19 -0.27 -0.04 7.13 7.04 2jopA9 TRP 56 HH2 -0.05 0.00 -0.22 -0.04 7.19 6.88 2jopA9 HIS 57 H 0.14 0.89 0.06 -0.55 8.41 8.95 2jopA9 HIS 57 HA 0.15 0.16 0.49 -0.75 4.63 4.68 2jopA9 HIS 57 HB2 0.13 0.09 0.16 -0.04 3.26 3.61 2jopA9 HIS 57 HB3 0.08 -0.08 -0.10 -0.04 3.20 3.07 2jopA9 HIS 57 HD2 0.06 0.12 -0.12 -0.04 6.97 6.99 2jopA9 HIS 57 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 2jopA9 MET 58 H 0.25 0.38 0.26 -0.55 8.47 8.81 2jopA9 MET 58 HA 0.25 0.20 0.85 -0.75 4.52 5.06 2jopA9 MET 58 HB2 0.20 -0.18 0.30 -0.04 2.15 2.44 2jopA9 MET 58 HB3 0.23 0.04 0.01 -0.04 2.03 2.26 2jopA9 MET 58 HG2 0.15 -0.01 -0.07 -0.04 2.63 2.66 2jopA9 MET 58 HG3 0.17 0.19 0.06 -0.04 2.56 2.94 2jopA9 MET 58 HE3 0.05 0.02 -0.04 -0.04 2.10 2.09 2jopA9 VAL 59 H 0.26 0.64 0.44 -0.55 8.24 9.03 2jopA9 VAL 59 HA 0.02 0.18 0.62 -0.75 4.13 4.20 2jopA9 VAL 59 HB 0.16 -0.14 0.09 -0.04 2.12 2.19 2jopA9 VAL 59 HG13 0.28 0.06 -0.03 -0.04 0.97 1.23 2jopA9 VAL 59 HG23 0.30 0.01 0.06 -0.04 0.95 1.28 2jopA9 CYS 60 H -0.13 0.19 0.26 -0.55 8.50 8.28 2jopA9 CYS 60 HA -0.45 0.22 0.64 -0.75 4.58 4.24 2jopA9 CYS 60 HB2 -0.40 -0.00 0.13 -0.04 2.97 2.65 2jopA9 CYS 60 HB3 -0.53 0.14 0.09 -0.04 2.97 2.63 2jopA9 SER 61 H 0.15 0.00 -0.96 -0.55 8.46 7.10 2jopA9 SER 61 HA 0.26 0.00 0.26 -0.75 4.49 4.26 2jopA9 SER 61 HB2 0.22 -0.05 -0.17 -0.04 3.95 3.91 2jopA9 SER 61 HB3 0.15 0.38 -0.00 -0.04 3.93 4.42 2jopA9 GLN 62 H 0.05 0.92 0.15 -0.55 8.47 9.04 2jopA9 GLN 62 HA 0.11 0.06 0.43 -0.75 4.36 4.20 2jopA9 GLN 62 HB2 0.04 0.47 0.26 -0.04 2.15 2.88 2jopA9 GLN 62 HB3 0.05 -0.10 0.10 -0.04 2.02 2.03 2jopA9 GLN 62 HG2 -0.04 0.13 0.04 -0.04 2.40 2.49 2jopA9 GLN 62 HG3 -0.05 -0.04 -0.17 -0.04 2.39 2.09 2jopA9 GLN 62 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 2jopA9 GLN 62 HE22 -0.03 0.05 0.10 -0.04 7.69 7.77 2jopA9 SER 63 H 0.07 -0.10 -1.14 -0.55 8.46 6.75 2jopA9 SER 63 HA -0.33 0.13 0.37 -0.75 4.49 3.90 2jopA9 SER 63 HB2 0.03 0.04 -0.13 -0.04 3.95 3.85 2jopA9 SER 63 HB3 -0.85 0.15 0.13 -0.04 3.93 3.32 2jopA9 TRP 64 H -0.71 0.79 0.06 -0.55 7.97 7.56 2jopA9 TRP 64 HA -0.14 -0.14 0.18 -0.75 4.62 3.77 2jopA9 TRP 64 HB2 -0.17 0.22 0.02 -0.04 3.23 3.26 2jopA9 TRP 64 HB3 -0.11 -0.03 -0.28 -0.04 3.23 2.77 2jopA9 TRP 64 HD1 -0.15 -0.10 -0.85 -0.04 7.22 6.08 2jopA9 TRP 64 HE1 -0.31 0.42 0.06 -0.04 10.20 10.32 2jopA9 TRP 64 HE3 -0.35 0.14 -0.58 -0.04 7.59 6.75 2jopA9 TRP 64 HZ2 -1.03 0.01 -0.00 -0.04 7.44 6.38 2jopA9 TRP 64 HZ3 -0.42 -0.05 -0.09 -0.04 7.13 6.53 2jopA9 TRP 64 HH2 -0.77 0.03 -0.06 -0.04 7.19 6.36 2jopA9 GLY 65 H 0.23 0.43 -0.03 -0.55 8.43 8.51 2jopA9 GLY 65 HA2 0.08 0.07 0.21 -0.51 4.01 3.85 2jopA9 GLY 65 HA3 0.11 0.03 0.46 -0.51 4.01 4.10 2jopA9 ARG 66 H 0.09 0.48 0.05 -0.55 8.46 8.52 2jopA9 ARG 66 HA 0.09 0.16 0.93 -0.75 4.34 4.77 2jopA9 ARG 66 HB2 0.14 0.05 0.07 -0.04 1.90 2.13 2jopA9 ARG 66 HB3 0.13 -0.05 -0.03 -0.04 1.80 1.81 2jopA9 ARG 66 HG2 0.15 -0.13 -0.33 -0.04 1.67 1.32 2jopA9 ARG 66 HG3 0.22 0.02 -0.07 -0.04 1.67 1.80 2jopA9 ARG 66 HD2 0.11 0.09 0.04 -0.04 3.22 3.42 2jopA9 ARG 66 HD3 0.14 -0.05 -0.08 -0.04 3.22 3.19 2jopA9 SER 67 H 0.07 0.17 -0.06 -0.55 8.46 8.09 2jopA9 SER 67 HA 0.06 -0.00 0.26 -0.75 4.49 4.05 2jopA9 SER 67 HB2 0.04 0.26 0.17 -0.04 3.95 4.38 2jopA9 SER 67 HB3 0.04 -0.03 0.04 -0.04 3.93 3.95 2jopA9 SER 68 H 0.05 0.16 0.02 -0.55 8.46 8.14 2jopA9 SER 68 HA 0.05 0.15 0.82 -0.75 4.49 4.75 2jopA9 SER 68 HB2 0.03 0.00 -0.05 -0.04 3.95 3.90 2jopA9 SER 68 HB3 0.06 0.21 -0.18 -0.04 3.93 3.98 2jopA9 LYS 69 H 0.05 0.17 0.03 -0.55 8.42 8.11 2jopA9 LYS 69 HA 0.01 0.12 0.61 -0.75 4.32 4.32 2jopA9 LYS 69 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 2jopA9 LYS 69 HB3 0.05 -0.04 0.20 -0.04 1.79 1.96 2jopA9 LYS 69 HG2 0.05 0.00 0.02 -0.04 1.46 1.48 2jopA9 LYS 69 HG3 0.04 -0.00 -0.18 -0.04 1.46 1.28 2jopA9 LYS 69 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 2jopA9 LYS 69 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 2jopA9 LYS 69 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2jopA9 LYS 69 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2jopA9 GLN 70 H -0.05 0.30 0.11 -0.55 8.47 8.28 2jopA9 GLN 70 HA -0.26 0.09 0.42 -0.75 4.36 3.86 2jopA9 GLN 70 HB2 0.06 0.10 0.11 -0.04 2.15 2.39 2jopA9 GLN 70 HB3 -0.23 0.02 0.03 -0.04 2.02 1.79 2jopA9 GLN 70 HG2 -0.07 0.04 0.02 -0.04 2.40 2.35 2jopA9 GLN 70 HG3 -0.01 -0.10 -0.23 -0.04 2.39 2.01 2jopA9 GLN 70 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 2jopA9 GLN 70 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.71 2jopA9 TRP 71 H 0.14 0.62 0.11 -0.55 7.97 8.29 2jopA9 TRP 71 HA 0.01 0.23 0.86 -0.75 4.62 4.96 2jopA9 TRP 71 HB2 0.01 -0.14 0.19 -0.04 3.23 3.24 2jopA9 TRP 71 HB3 0.00 0.02 0.00 -0.04 3.23 3.22 2jopA9 TRP 71 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 2jopA9 TRP 71 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 2jopA9 TRP 71 HE3 -0.01 -0.06 0.03 -0.04 7.59 7.52 2jopA9 TRP 71 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.37 2jopA9 TRP 71 HZ3 -0.01 0.07 0.04 -0.04 7.13 7.19 2jopA9 TRP 71 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 2jopA9 GLU 72 H 0.30 0.16 0.11 -0.55 8.60 8.62 2jopA9 GLU 72 HA 0.11 0.04 0.42 -0.75 4.29 4.11 2jopA9 GLU 72 HB2 0.09 0.08 0.20 -0.04 2.09 2.42 2jopA9 GLU 72 HB3 0.07 0.04 0.08 -0.04 1.99 2.15 2jopA9 GLU 72 HG2 0.08 0.04 0.10 -0.04 2.34 2.53 2jopA9 GLU 72 HG3 0.09 0.05 -0.11 -0.04 2.34 2.33 2jopA9 ASP 73 H 0.10 0.49 0.09 -0.55 8.40 8.54 2jopA9 ASP 73 HA 0.08 0.09 0.33 -0.75 4.63 4.37 2jopA9 ASP 73 HB2 0.05 0.13 -0.10 -0.04 2.71 2.75 2jopA9 ASP 73 HB3 0.05 -0.03 0.13 -0.04 2.70 2.81 2jopA9 PRO 74 HA 0.01 0.12 0.50 -0.51 4.44 4.56 2jopA9 PRO 74 HB2 0.02 -0.03 0.36 -0.04 2.28 2.58 2jopA9 PRO 74 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 2jopA9 PRO 74 HG2 0.26 0.09 -0.07 -0.04 2.03 2.26 2jopA9 PRO 74 HG3 0.50 0.06 0.10 -0.04 2.03 2.65 2jopA9 PRO 74 HD2 0.16 0.09 -0.05 -0.04 3.68 3.84 2jopA9 PRO 74 HD3 0.25 0.02 -0.31 -0.04 3.65 3.57 2jopA9 SER 75 H -0.02 0.07 -0.58 -0.55 8.46 7.38 2jopA9 SER 75 HA -0.07 0.25 0.59 -0.75 4.49 4.50 2jopA9 SER 75 HB2 -0.02 0.06 -0.00 -0.04 3.95 3.94 2jopA9 SER 75 HB3 -0.06 -0.14 0.13 -0.04 3.93 3.82 2jopA9 GLN 76 H -0.16 0.13 0.02 -0.55 8.47 7.92 2jopA9 GLN 76 HA -0.30 0.04 0.34 -0.75 4.36 3.69 2jopA9 GLN 76 HB2 -0.97 0.24 -0.10 -0.04 2.15 1.29 2jopA9 GLN 76 HB3 -2.14 -0.05 0.02 -0.04 2.02 -0.19 2jopA9 GLN 76 HG2 0.08 -0.01 -0.08 -0.04 2.40 2.35 2jopA9 GLN 76 HG3 -0.06 -0.02 -0.02 -0.04 2.39 2.25 2jopA9 GLN 76 HE21 -0.06 -0.08 -0.04 -0.04 6.97 6.74 2jopA9 GLN 76 HE22 -0.02 0.49 -0.05 -0.04 7.69 8.06 2jopA9 ALA 77 H -0.78 0.59 0.27 -0.55 8.40 7.94 2jopA9 ALA 77 HA -0.29 0.25 0.30 -0.75 4.34 3.86 2jopA9 ALA 77 HB3 -0.24 0.00 0.13 -0.04 1.41 1.26 2jopA9 SER 78 H -0.17 0.45 -0.52 -0.55 8.46 7.68 2jopA9 SER 78 HA -0.06 0.06 0.27 -0.75 4.49 4.01 2jopA9 SER 78 HB2 -0.07 -0.02 -0.01 -0.04 3.95 3.82 2jopA9 SER 78 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92 2jopA9 LYS 79 H -0.02 0.17 -0.19 -0.55 8.42 7.82 2jopA9 LYS 79 HA 0.01 0.08 0.31 -0.75 4.32 3.97 2jopA9 LYS 79 HB2 0.03 -0.01 0.07 -0.04 1.87 1.91 2jopA9 LYS 79 HB3 0.05 0.10 -0.01 -0.04 1.79 1.88 2jopA9 LYS 79 HG2 0.05 0.04 -0.11 -0.04 1.46 1.40 2jopA9 LYS 79 HG3 0.04 0.02 -0.11 -0.04 1.46 1.37 2jopA9 LYS 79 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2jopA9 LYS 79 HD3 0.02 -0.03 0.05 -0.04 1.68 1.68 2jopA9 LYS 79 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 2jopA9 LYS 79 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2jopA9 VAL 80 H 0.02 0.17 -0.32 -0.55 8.24 7.55 2jopA9 VAL 80 HA 0.06 0.12 0.32 -0.75 4.13 3.88 2jopA9 VAL 80 HB 0.11 0.20 0.09 -0.04 2.12 2.48 2jopA9 VAL 80 HG13 0.15 -0.00 -0.01 -0.04 0.97 1.07 2jopA9 VAL 80 HG23 0.08 0.08 -0.06 -0.04 0.95 1.01 2jopA9 CYS 81 H 0.01 0.36 -0.13 -0.55 8.50 8.19 2jopA9 CYS 81 HA 0.02 0.13 0.45 -0.75 4.58 4.42 2jopA9 CYS 81 HB2 -0.01 0.13 -0.30 -0.04 2.97 2.75 2jopA9 CYS 81 HB3 -0.00 0.05 -0.16 -0.04 2.97 2.82 2jopA9 GLN 82 H 0.01 0.36 -0.32 -0.55 8.47 7.97 2jopA9 GLN 82 HA 0.01 -0.03 0.52 -0.75 4.36 4.10 2jopA9 GLN 82 HB2 0.00 0.13 0.13 -0.04 2.15 2.37 2jopA9 GLN 82 HB3 0.01 0.10 0.16 -0.04 2.02 2.25 2jopA9 GLN 82 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.20 2jopA9 GLN 82 HG3 0.01 -0.05 0.05 -0.04 2.39 2.35 2jopA9 GLN 82 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 2jopA9 GLN 82 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.59 2jopA9 ARG 83 H 0.02 0.52 -0.16 -0.55 8.46 8.29 2jopA9 ARG 83 HA 0.02 0.03 0.50 -0.75 4.34 4.14 2jopA9 ARG 83 HB2 0.04 0.14 0.16 -0.04 1.90 2.20 2jopA9 ARG 83 HB3 0.04 -0.06 0.10 -0.04 1.80 1.84 2jopA9 ARG 83 HG2 0.03 -0.08 0.05 -0.04 1.67 1.63 2jopA9 ARG 83 HG3 0.03 0.27 0.14 -0.04 1.67 2.06 2jopA9 ARG 83 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 2jopA9 ARG 83 HD3 0.05 0.00 -0.02 -0.04 3.22 3.21 2jopA9 LEU 84 H 0.02 0.19 -0.58 -0.55 8.37 7.46 2jopA9 LEU 84 HA 0.02 0.08 0.61 -0.75 4.35 4.30 2jopA9 LEU 84 HB2 0.03 0.03 0.21 -0.04 1.64 1.87 2jopA9 LEU 84 HB3 0.01 -0.03 0.14 -0.04 1.64 1.73 2jopA9 LEU 84 HG 0.04 -0.10 0.13 -0.04 1.64 1.66 2jopA9 LEU 84 HD13 0.02 -0.02 0.06 -0.04 0.93 0.95 2jopA9 LEU 84 HD23 0.06 0.04 -0.02 -0.04 0.89 0.93 2jopA9 ASN 85 H 0.01 0.24 -0.94 -0.55 8.53 7.29 2jopA9 ASN 85 HA 0.01 0.03 0.37 -0.75 4.76 4.42 2jopA9 ASN 85 HB2 0.01 -0.08 0.16 -0.04 2.88 2.93 2jopA9 ASN 85 HB3 0.01 0.03 0.08 -0.04 2.79 2.86 2jopA9 ASN 85 HD21 0.00 -0.05 0.05 -0.04 7.03 7.00 2jopA9 ASN 85 HD22 0.00 -0.04 0.01 -0.04 7.74 7.68 2jopA9 CYS 86 H 0.01 0.60 -0.14 -0.55 8.50 8.42 2jopA9 CYS 86 HA 0.00 0.14 0.72 -0.75 4.58 4.69 2jopA9 CYS 86 HB2 0.00 -0.03 -0.07 -0.04 2.97 2.83 2jopA9 CYS 86 HB3 -0.00 0.00 0.12 -0.04 2.97 3.05 2jopA9 GLY 87 H 0.00 0.05 -0.06 -0.55 8.43 7.88 2jopA9 GLY 87 HA2 0.00 -0.01 0.25 -0.51 4.01 3.75 2jopA9 GLY 87 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2jopA9 ASP 88 H 0.01 0.13 0.14 -0.55 8.40 8.13 2jopA9 ASP 88 HA -0.01 0.07 0.41 -0.75 4.63 4.35 2jopA9 ASP 88 HB2 0.03 -0.00 0.12 -0.04 2.71 2.82 2jopA9 ASP 88 HB3 0.02 0.08 0.13 -0.04 2.70 2.89 2jopA9 PRO 89 HA -0.05 0.02 0.33 -0.51 4.44 4.24 2jopA9 PRO 89 HB2 -0.14 0.36 -0.16 -0.04 2.28 2.30 2jopA9 PRO 89 HB3 -0.12 -0.13 -0.78 -0.04 2.02 0.94 2jopA9 PRO 89 HG2 -0.05 0.19 0.04 -0.04 2.03 2.17 2jopA9 PRO 89 HG3 -0.09 -0.16 -0.15 -0.04 2.03 1.59 2jopA9 PRO 89 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2jopA9 PRO 89 HD3 -0.03 0.07 0.16 -0.04 3.65 3.81 2jopA9 LEU 90 H -0.05 0.10 0.04 -0.55 8.37 7.92 2jopA9 LEU 90 HA -0.05 0.19 -1.14 -0.75 4.35 2.59 2jopA9 LEU 90 HB2 -0.04 -0.00 -0.15 -0.04 1.64 1.41 2jopA9 LEU 90 HB3 -0.05 -0.01 -0.31 -0.04 1.64 1.23 2jopA9 LEU 90 HG -0.01 0.03 -0.02 -0.04 1.64 1.59 2jopA9 LEU 90 HD13 -0.11 -0.04 0.01 -0.04 0.93 0.74 2jopA9 LEU 90 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 2jopA9 SER 91 H -0.05 0.59 0.12 -0.55 8.46 8.58 2jopA9 SER 91 HA -0.04 0.21 0.72 -0.75 4.49 4.62 2jopA9 SER 91 HB2 -0.04 0.26 0.16 -0.04 3.95 4.29 2jopA9 SER 91 HB3 -0.16 -0.10 0.03 -0.04 3.93 3.67 2jopA9 LEU 92 H -0.09 0.11 0.21 -0.55 8.37 8.05 2jopA9 LEU 92 HA -0.01 0.33 0.73 -0.75 4.35 4.64 2jopA9 LEU 92 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 2jopA9 LEU 92 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 2jopA9 LEU 92 HG 0.01 0.10 -0.13 -0.04 1.64 1.58 2jopA9 LEU 92 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.84 2jopA9 LEU 92 HD23 0.10 0.04 -0.14 -0.04 0.89 0.84 2jopA9 GLY 93 H 0.02 0.48 0.23 -0.55 8.43 8.61 2jopA9 GLY 93 HA2 -0.00 0.01 0.40 -0.51 4.01 3.90 2jopA9 GLY 93 HA3 -0.04 0.13 0.49 -0.51 4.01 4.08 2jopA9 PRO 94 HA 0.13 0.09 0.55 -0.51 4.44 4.70 2jopA9 PRO 94 HB2 0.06 0.09 -0.03 -0.04 2.28 2.36 2jopA9 PRO 94 HB3 0.09 -0.08 -0.02 -0.04 2.02 1.96 2jopA9 PRO 94 HG2 0.03 0.05 0.14 -0.04 2.03 2.20 2jopA9 PRO 94 HG3 0.04 0.03 0.09 -0.04 2.03 2.14 2jopA9 PRO 94 HD2 0.01 0.12 0.24 -0.04 3.68 4.02 2jopA9 PRO 94 HD3 0.04 0.09 0.21 -0.04 3.65 3.95 2jopA9 PHE 95 H 0.23 0.64 0.28 -0.55 8.34 8.94 2jopA9 PHE 95 HA 0.00 0.11 0.90 -0.75 4.62 4.88 2jopA9 PHE 95 HB2 0.01 0.12 -0.09 -0.04 3.15 3.15 2jopA9 PHE 95 HB3 0.03 -0.06 0.13 -0.04 3.06 3.12 2jopA9 PHE 95 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.10 2jopA9 PHE 95 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2jopA9 PHE 95 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 2jopA9 LEU 96 H -0.23 0.14 0.08 -0.55 8.37 7.80 2jopA9 LEU 96 HA -0.17 0.02 0.28 -0.75 4.35 3.73 2jopA9 LEU 96 HB2 -0.18 0.20 -0.07 -0.04 1.64 1.56 2jopA9 LEU 96 HB3 -0.15 -0.13 0.16 -0.04 1.64 1.47 2jopA9 LEU 96 HG -1.11 -0.05 -0.20 -0.04 1.64 0.25 2jopA9 LEU 96 HD13 -0.22 0.01 -0.04 -0.04 0.93 0.64 2jopA9 LEU 96 HD23 -0.27 0.01 0.03 -0.04 0.89 0.62 2jopA9 LYS 97 H -0.06 0.13 0.06 -0.55 8.42 7.99 2jopA9 LYS 97 HA 0.08 0.14 0.47 -0.75 4.32 4.25 2jopA9 LYS 97 HB2 0.02 0.04 -0.08 -0.04 1.87 1.81 2jopA9 LYS 97 HB3 0.00 -0.07 0.13 -0.04 1.79 1.82 2jopA9 LYS 97 HG2 0.04 -0.07 -0.00 -0.04 1.46 1.39 2jopA9 LYS 97 HG3 0.06 0.05 -0.11 -0.04 1.46 1.41 2jopA9 LYS 97 HD2 0.18 0.01 0.06 -0.04 1.69 1.90 2jopA9 LYS 97 HD3 0.11 -0.11 -0.07 -0.04 1.68 1.57 2jopA9 LYS 97 HE2 0.16 0.23 0.12 -0.04 2.99 3.45 2jopA9 LYS 97 HE3 0.10 -0.13 0.01 -0.04 2.99 2.92 2jopA9 THR 98 H -0.03 0.15 -0.01 -0.55 8.28 7.84 2jopA9 THR 98 HA -0.00 0.22 0.90 -0.75 4.39 4.75 2jopA9 THR 98 HB -0.09 -0.03 0.25 -0.04 4.32 4.41 2jopA9 THR 98 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 2jopA9 TYR 99 H -0.22 0.04 0.14 -0.55 8.29 7.70 2jopA9 TYR 99 HA 0.05 -0.05 0.37 -0.75 4.56 4.17 2jopA9 TYR 99 HB2 0.04 0.34 0.21 -0.04 3.06 3.61 2jopA9 TYR 99 HB3 0.04 -0.08 0.09 -0.04 2.98 2.98 2jopA9 TYR 99 HD2 0.06 0.08 -0.13 -0.04 7.15 7.13 2jopA9 TYR 99 HE2 0.09 0.08 -0.04 -0.04 6.85 6.93 2jopA9 THR 100 H 0.19 0.11 0.16 -0.55 8.28 8.20 2jopA9 THR 100 HA 0.08 0.32 0.63 -0.75 4.39 4.66 2jopA9 THR 100 HB 0.07 -0.21 0.16 -0.04 4.32 4.30 2jopA9 THR 100 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 2jopA9 PRO 101 HA 0.03 0.07 0.33 -0.51 4.44 4.36 2jopA9 PRO 101 HB2 0.01 0.00 0.19 -0.04 2.28 2.44 2jopA9 PRO 101 HB3 0.00 0.06 -0.10 -0.04 2.02 1.94 2jopA9 PRO 101 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 2jopA9 PRO 101 HG3 0.03 0.18 0.02 -0.04 2.03 2.21 2jopA9 PRO 101 HD2 0.04 0.09 0.10 -0.04 3.68 3.87 2jopA9 PRO 101 HD3 0.06 0.24 0.10 -0.04 3.65 4.01 2jopA9 GLN 102 H 0.06 0.61 0.06 -0.55 8.47 8.66 2jopA9 GLN 102 HA 0.05 0.09 0.60 -0.75 4.36 4.34 2jopA9 GLN 102 HB2 0.03 0.09 -0.37 -0.04 2.15 1.86 2jopA9 GLN 102 HB3 0.04 -0.11 -0.05 -0.04 2.02 1.86 2jopA9 GLN 102 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.33 2jopA9 GLN 102 HG3 0.04 0.01 -0.09 -0.04 2.39 2.30 2jopA9 GLN 102 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 2jopA9 GLN 102 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 2jopA9 SER 103 H 0.06 0.05 0.15 -0.55 8.46 8.17 2jopA9 SER 103 HA 0.09 0.18 0.81 -0.75 4.49 4.82 2jopA9 SER 103 HB2 0.07 0.02 0.07 -0.04 3.95 4.08 2jopA9 SER 103 HB3 0.05 0.02 0.09 -0.04 3.93 4.05 2jopA9 SER 104 H 0.10 0.24 0.37 -0.55 8.46 8.62 2jopA9 SER 104 HA 0.16 0.09 0.92 -0.75 4.49 4.90 2jopA9 SER 104 HB2 0.15 0.02 0.14 -0.04 3.95 4.21 2jopA9 SER 104 HB3 0.23 0.19 0.18 -0.04 3.93 4.49 2jopA9 ILE 105 H 0.06 0.85 0.35 -0.55 8.25 8.96 2jopA9 ILE 105 HA -0.03 0.03 0.76 -0.75 4.18 4.19 2jopA9 ILE 105 HB -0.20 0.06 0.01 -0.04 1.89 1.72 2jopA9 ILE 105 HG12 -0.35 0.00 -0.18 -0.04 1.49 0.91 2jopA9 ILE 105 HG13 0.10 -0.01 -0.18 -0.04 1.21 1.08 2jopA9 ILE 105 HG23 -0.02 -0.00 -0.27 -0.04 0.93 0.60 2jopA9 ILE 105 HD13 -0.12 -0.03 -0.39 -0.04 0.88 0.30 2jopA9 ILE 106 H -0.16 0.69 0.01 -0.55 8.25 8.24 2jopA9 ILE 106 HA -0.33 -0.03 0.87 -0.75 4.18 3.93 2jopA9 ILE 106 HB -0.13 0.10 0.02 -0.04 1.89 1.83 2jopA9 ILE 106 HG12 -0.23 0.01 -0.04 -0.04 1.49 1.20 2jopA9 ILE 106 HG13 -0.13 -0.10 -0.38 -0.04 1.21 0.56 2jopA9 ILE 106 HG23 -0.53 -0.01 -0.11 -0.04 0.93 0.24 2jopA9 ILE 106 HD13 -0.09 0.01 -0.07 -0.04 0.88 0.69 2jopA9 CYS 107 H -0.74 0.06 0.09 -0.55 8.50 7.36 2jopA9 CYS 107 HA -0.65 -0.11 0.78 -0.75 4.58 3.84 2jopA9 CYS 107 HB2 -3.26 -0.05 -0.00 -0.04 2.97 -0.38 2jopA9 CYS 107 HB3 -1.32 0.37 0.30 -0.04 2.97 2.28 2jopA9 TYR 108 H -0.67 0.38 0.23 -0.55 8.29 7.69 2jopA9 TYR 108 HA -0.47 0.09 0.82 -0.75 4.56 4.24 2jopA9 TYR 108 HB2 -0.27 -0.01 -0.07 -0.04 3.06 2.67 2jopA9 TYR 108 HB3 -0.18 -0.03 0.14 -0.04 2.98 2.87 2jopA9 TYR 108 HD2 -0.20 0.04 -0.05 -0.04 7.15 6.90 2jopA9 TYR 108 HE2 -0.12 0.01 -0.05 -0.04 6.85 6.66 2jopA9 GLY 109 H 0.11 0.24 0.19 -0.55 8.43 8.43 2jopA9 GLY 109 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2jopA9 GLY 109 HA3 0.11 0.21 0.99 -0.51 4.01 4.81 2jopA9 GLN 110 H 0.20 0.20 0.16 -0.55 8.47 8.48 2jopA9 GLN 110 HA 0.14 0.18 0.88 -0.75 4.36 4.80 2jopA9 GLN 110 HB2 0.08 -0.02 0.05 -0.04 2.15 2.23 2jopA9 GLN 110 HB3 0.07 0.09 -0.01 -0.04 2.02 2.13 2jopA9 GLN 110 HG2 0.07 -0.09 -0.09 -0.04 2.40 2.26 2jopA9 GLN 110 HG3 0.05 0.02 -0.03 -0.04 2.39 2.40 2jopA9 GLN 110 HE21 0.05 0.03 -0.06 -0.04 6.97 6.95 2jopA9 GLN 110 HE22 0.05 -0.05 -0.11 -0.04 7.69 7.54 2jopA9 LEU 111 H 0.08 0.20 0.03 -0.55 8.37 8.14 2jopA9 LEU 111 HA -0.59 -0.01 0.43 -0.75 4.35 3.42 2jopA9 LEU 111 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 2jopA9 LEU 111 HB3 0.05 0.03 0.07 -0.04 1.64 1.75 2jopA9 LEU 111 HG 0.14 -0.03 -0.25 -0.04 1.64 1.47 2jopA9 LEU 111 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 2jopA9 LEU 111 HD23 0.19 0.02 -0.06 -0.04 0.89 0.99 2jopA9 GLY 112 H -0.45 0.09 0.12 -0.55 8.43 7.65 2jopA9 GLY 112 HA2 0.04 -0.14 0.30 -0.51 4.01 3.70 2jopA9 GLY 112 HA3 0.18 0.25 0.84 -0.51 4.01 4.78 2jopA9 SER 113 H -0.14 0.37 -0.01 -0.55 8.46 8.14 2jopA9 SER 113 HA -0.01 0.41 0.78 -0.75 4.49 4.91 2jopA9 SER 113 HB2 0.10 0.02 0.22 -0.04 3.95 4.25 2jopA9 SER 113 HB3 0.08 -0.08 0.13 -0.04 3.93 4.01 2jopA9 PHE 114 H 0.15 0.77 0.20 -0.55 8.34 8.90 2jopA9 PHE 114 HA 0.57 0.12 0.68 -0.75 4.62 5.24 2jopA9 PHE 114 HB2 -0.05 0.22 0.16 -0.04 3.15 3.45 2jopA9 PHE 114 HB3 0.30 -0.05 0.16 -0.04 3.06 3.44 2jopA9 PHE 114 HD2 -0.17 -0.01 -0.08 -0.04 7.28 6.99 2jopA9 PHE 114 HE2 -0.92 -0.05 -0.04 -0.04 7.38 6.32 2jopA9 PHE 114 HZ -2.33 0.03 -0.05 -0.04 7.32 4.92 2jopA9 SER 115 H 0.19 0.26 -0.83 -0.55 8.46 7.54 2jopA9 SER 115 HA 0.08 0.04 0.24 -0.75 4.49 4.10 2jopA9 SER 115 HB2 0.05 -0.01 0.03 -0.04 3.95 3.98 2jopA9 SER 115 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 2jopA9 ASN 116 H 0.07 0.21 -0.19 -0.55 8.53 8.08 2jopA9 ASN 116 HA -0.03 0.13 0.65 -0.75 4.76 4.76 2jopA9 ASN 116 HB2 -0.06 0.03 0.10 -0.04 2.88 2.91 2jopA9 ASN 116 HB3 -0.02 0.05 -0.26 -0.04 2.79 2.53 2jopA9 ASN 116 HD21 -0.11 0.10 -0.22 -0.04 7.03 6.76 2jopA9 ASN 116 HD22 -0.08 -0.07 -0.22 -0.04 7.74 7.33 2jopA9 CYS 117 H -0.16 0.25 0.18 -0.55 8.50 8.22 2jopA9 CYS 117 HA -0.44 -0.06 0.86 -0.75 4.58 4.19 2jopA9 CYS 117 HB2 -0.50 0.05 -0.08 -0.04 2.97 2.39 2jopA9 CYS 117 HB3 -0.46 -0.05 -0.07 -0.04 2.97 2.35 2jopA9 SER 118 H -0.30 0.31 0.00 -0.55 8.46 7.93 2jopA9 SER 118 HA -0.22 0.17 0.89 -0.75 4.49 4.58 2jopA9 SER 118 HB2 0.08 0.24 0.10 -0.04 3.95 4.32 2jopA9 SER 118 HB3 -0.26 -0.06 0.15 -0.04 3.93 3.72 2jopA9 HIS 119 H -0.50 0.14 0.17 -0.55 8.41 7.67 2jopA9 HIS 119 HA -0.04 0.13 0.50 -0.75 4.63 4.46 2jopA9 HIS 119 HB2 -0.02 0.01 0.05 -0.04 3.26 3.26 2jopA9 HIS 119 HB3 -0.02 0.09 0.13 -0.04 3.20 3.36 2jopA9 HIS 119 HD2 -0.02 0.06 0.04 -0.04 6.97 7.00 2jopA9 HIS 119 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.69 2jopA9 SER 120 H 0.06 0.29 0.17 -0.55 8.46 8.43 2jopA9 SER 120 HA -0.02 0.10 0.39 -0.75 4.49 4.20 2jopA9 SER 120 HB2 -0.02 0.07 -0.01 -0.04 3.95 3.96 2jopA9 SER 120 HB3 -0.03 -0.11 -0.27 -0.04 3.93 3.47 2jopA9 ARG 121 H 0.01 0.05 -0.89 -0.55 8.46 7.08 2jopA9 ARG 121 HA -0.05 0.20 0.62 -0.75 4.34 4.35 2jopA9 ARG 121 HB2 -0.47 -0.03 -0.02 -0.04 1.90 1.34 2jopA9 ARG 121 HB3 -0.17 0.02 0.12 -0.04 1.80 1.73 2jopA9 ARG 121 HG2 -0.07 0.08 0.00 -0.04 1.67 1.64 2jopA9 ARG 121 HG3 -0.10 -0.12 -0.05 -0.04 1.67 1.36 2jopA9 ARG 121 HD2 -0.08 0.05 0.02 -0.04 3.22 3.17 2jopA9 ARG 121 HD3 -0.28 -0.04 0.01 -0.04 3.22 2.87 2jopA9 ASN 122 H 0.03 0.06 -0.37 -0.55 8.53 7.70 2jopA9 ASN 122 HA -0.00 0.14 0.71 -0.75 4.76 4.85 2jopA9 ASN 122 HB2 0.05 0.03 0.02 -0.04 2.88 2.93 2jopA9 ASN 122 HB3 0.06 -0.12 0.07 -0.04 2.79 2.75 2jopA9 ASN 122 HD21 0.21 -0.03 -0.00 -0.04 7.03 7.17 2jopA9 ASN 122 HD22 0.10 0.00 -0.01 -0.04 7.74 7.79 2jopA9 ASP 123 H -0.02 0.09 0.10 -0.55 8.40 8.02 2jopA9 ASP 123 HA -0.05 0.36 0.69 -0.75 4.63 4.87 2jopA9 ASP 123 HB2 0.01 0.04 0.05 -0.04 2.71 2.76 2jopA9 ASP 123 HB3 -0.01 0.06 -0.12 -0.04 2.70 2.60 2jopA9 MET 124 H -0.06 -0.01 -0.09 -0.55 8.47 7.76 2jopA9 MET 124 HA -0.15 0.10 0.39 -0.75 4.52 4.10 2jopA9 MET 124 HB2 -0.05 0.06 -0.01 -0.04 2.15 2.11 2jopA9 MET 124 HB3 -0.02 -0.01 0.07 -0.04 2.03 2.03 2jopA9 MET 124 HG2 0.00 -0.08 -0.01 -0.04 2.63 2.50 2jopA9 MET 124 HG3 -0.09 -0.01 -0.11 -0.04 2.56 2.31 2jopA9 MET 124 HE3 0.11 -0.00 -0.02 -0.04 2.10 2.15 2jopA9 CYS 125 H -0.15 0.07 -0.31 -0.55 8.50 7.56 2jopA9 CYS 125 HA -0.14 0.10 0.92 -0.75 4.58 4.71 2jopA9 CYS 125 HB2 -0.20 0.07 -0.01 -0.04 2.97 2.79 2jopA9 CYS 125 HB3 -0.12 0.01 -0.02 -0.04 2.97 2.80 2jopA9 HIS 126 H -0.20 0.21 0.07 -0.55 8.41 7.95 2jopA9 HIS 126 HA 0.02 0.16 0.54 -0.75 4.63 4.59 2jopA9 HIS 126 HB2 0.03 -0.16 0.16 -0.04 3.26 3.25 2jopA9 HIS 126 HB3 0.04 0.05 0.01 -0.04 3.20 3.25 2jopA9 HIS 126 HD2 0.01 0.01 -0.00 -0.04 6.97 6.95 2jopA9 HIS 126 HE1 0.01 -0.04 0.02 -0.04 7.75 7.70 2jopA9 SER 127 H 0.18 -0.02 0.01 -0.55 8.46 8.08 2jopA9 SER 127 HA 0.41 0.14 0.23 -0.75 4.49 4.51 2jopA9 SER 127 HB2 0.25 0.06 0.01 -0.04 3.95 4.22 2jopA9 SER 127 HB3 0.28 0.15 0.06 -0.04 3.93 4.39 2jopA9 LEU 128 H 0.10 0.05 0.10 -0.55 8.37 8.07 2jopA9 LEU 128 HA 0.12 -0.02 0.52 -0.75 4.35 4.21 2jopA9 LEU 128 HB2 0.06 -0.02 0.23 -0.04 1.64 1.88 2jopA9 LEU 128 HB3 0.09 0.03 -0.03 -0.04 1.64 1.69 2jopA9 LEU 128 HG 0.06 0.04 0.05 -0.04 1.64 1.74 2jopA9 LEU 128 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2jopA9 LEU 128 HD23 0.08 -0.00 0.05 -0.04 0.89 0.98 2jopA9 GLY 129 H 0.13 0.27 -0.17 -0.55 8.43 8.11 2jopA9 GLY 129 HA2 0.19 0.12 0.78 -0.51 4.01 4.59 2jopA9 GLY 129 HA3 0.20 0.07 0.32 -0.51 4.01 4.08 2jopA9 LEU 130 H -0.03 0.26 0.20 -0.55 8.37 8.26 2jopA9 LEU 130 HA -0.03 0.50 0.79 -0.75 4.35 4.85 2jopA9 LEU 130 HB2 0.07 -0.07 0.03 -0.04 1.64 1.64 2jopA9 LEU 130 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.44 2jopA9 LEU 130 HG 0.12 -0.02 -0.41 -0.04 1.64 1.29 2jopA9 LEU 130 HD13 0.28 -0.04 -0.09 -0.04 0.93 1.05 2jopA9 LEU 130 HD23 -0.01 0.04 -0.29 -0.04 0.89 0.59 2jopA9 THR 131 H -0.09 0.34 -0.04 -0.55 8.28 7.94 2jopA9 THR 131 HA -0.20 -0.01 0.77 -0.75 4.39 4.19 2jopA9 THR 131 HB -0.41 -0.02 -0.27 -0.04 4.32 3.58 2jopA9 THR 131 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.05 2jopA9 CYS 132 H -0.07 0.09 -0.10 -0.55 8.50 7.87 2jopA9 CYS 132 HA -0.03 -0.25 0.06 -0.75 4.58 3.60 2jopA9 CYS 132 HB2 -0.02 -0.00 0.26 -0.04 2.97 3.16 2jopA9 CYS 132 HB3 -0.01 0.16 -0.05 -0.04 2.97 3.03 2jopA9 LEU 133 H -0.01 0.10 -1.28 -0.55 8.37 6.63 2jopA9 LEU 133 HA 0.04 -0.07 0.16 -0.75 4.35 3.72 2jopA9 LEU 133 HB2 0.01 0.17 -0.15 -0.04 1.64 1.63 2jopA9 LEU 133 HB3 0.02 0.11 0.40 -0.04 1.64 2.12 2jopA9 LEU 133 HG 0.03 -0.13 0.08 -0.04 1.64 1.58 2jopA9 LEU 133 HD13 0.02 -0.05 0.07 -0.04 0.93 0.93 2jopA9 LEU 133 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 2jopA9 GLU 134 H 0.01 0.60 0.03 -0.55 8.60 8.69 2jopA9 GLU 134 HA 0.02 0.20 0.73 -0.75 4.29 4.49 2jopA9 GLU 134 HB2 0.05 -0.03 0.04 -0.04 2.09 2.11 2jopA9 GLU 134 HB3 0.08 -0.01 -0.12 -0.04 1.99 1.90 2jopA9 GLU 134 HG2 0.03 0.00 0.03 -0.04 2.34 2.36 2jopA9 GLU 134 HG3 0.02 0.06 0.04 -0.04 2.34 2.43