============================================================================= 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 15 1.040 15.610 -6.724 -6.226 -99.200 -91.000 TRP6 15 1.020 17.116 -8.337 -7.059 -99.200 -91.000 TRP 16 1.040 9.867 -4.969 -11.689 -99.200 -91.000 TRP6 16 1.020 9.733 -2.804 -10.762 -99.200 -91.000 HIS 26 0.900 -2.659 -3.607 -5.832 -99.200 -91.000 TRP 28 1.040 -2.153 1.720 -3.595 -99.200 -91.000 TRP6 28 1.020 -2.264 -0.365 -2.497 -99.200 -91.000 TYR 29 0.840 6.090 -3.248 -3.538 -99.200 -91.000 PHE 50 1.000 -2.491 5.991 -0.859 -99.200 -91.000 PHE 62 1.000 0.799 -6.547 2.558 -99.200 -91.000 TYR 68 0.840 -3.286 15.407 9.018 -99.200 -91.000 HIS 74 0.900 4.748 5.641 9.927 -99.200 -91.000 TYR 84 0.840 -5.703 -8.493 3.830 -99.200 -91.000 PHE 92 1.000 -11.196 -1.978 5.017 -99.200 -91.000 PHE 101 1.000 -14.621 1.852 2.862 -99.200 -91.000 TYR 102 0.840 -8.283 3.398 6.028 -99.200 -91.000 PHE 111 1.000 -6.379 4.233 12.831 -99.200 -91.000 PHE 120 1.000 -2.296 14.020 -3.776 -99.200 -91.000 PHE 122 1.000 6.581 4.337 -4.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rorA8 GLY 1 HA2 0.04 -0.03 0.24 -0.51 4.01 3.75 2rorA8 GLY 1 HA3 0.03 -0.04 0.21 -0.51 4.01 3.70 2rorA8 SER 2 H 0.03 0.17 0.17 -0.55 8.46 8.27 2rorA8 SER 2 HA 0.01 0.14 0.94 -0.75 4.49 4.83 2rorA8 SER 2 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 2rorA8 SER 2 HB3 0.01 -0.09 0.14 -0.04 3.93 3.95 2rorA8 SER 3 H 0.01 0.04 0.15 -0.55 8.46 8.12 2rorA8 SER 3 HA 0.01 0.11 0.39 -0.75 4.49 4.25 2rorA8 SER 3 HB2 0.01 0.00 0.15 -0.04 3.95 4.06 2rorA8 SER 3 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2rorA8 GLY 4 H 0.01 0.08 0.06 -0.55 8.43 8.03 2rorA8 GLY 4 HA2 0.00 -0.09 0.37 -0.51 4.01 3.78 2rorA8 GLY 4 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 2rorA8 SER 5 H 0.00 0.16 0.12 -0.55 8.46 8.20 2rorA8 SER 5 HA 0.01 0.22 0.49 -0.75 4.49 4.46 2rorA8 SER 5 HB2 0.01 0.04 -0.01 -0.04 3.95 3.95 2rorA8 SER 5 HB3 0.01 0.21 -0.12 -0.04 3.93 3.99 2rorA8 SER 6 H 0.01 0.34 0.04 -0.55 8.46 8.31 2rorA8 SER 6 HA 0.01 0.06 0.67 -0.75 4.49 4.47 2rorA8 SER 6 HB2 0.00 0.07 -0.13 -0.04 3.95 3.86 2rorA8 SER 6 HB3 0.01 0.01 -0.04 -0.04 3.93 3.86 2rorA8 GLY 7 H 0.01 0.09 0.04 -0.55 8.43 8.02 2rorA8 GLY 7 HA2 0.01 -0.06 0.38 -0.51 4.01 3.84 2rorA8 GLY 7 HA3 0.02 0.17 0.67 -0.51 4.01 4.36 2rorA8 LYS 8 H 0.01 0.15 0.12 -0.55 8.42 8.15 2rorA8 LYS 8 HA 0.02 0.24 0.88 -0.75 4.32 4.70 2rorA8 LYS 8 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2rorA8 LYS 8 HB3 0.01 0.03 -0.02 -0.04 1.79 1.78 2rorA8 LYS 8 HG2 0.01 0.09 -0.07 -0.04 1.46 1.45 2rorA8 LYS 8 HG3 0.01 -0.09 -0.64 -0.04 1.46 0.70 2rorA8 LYS 8 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 2rorA8 LYS 8 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2rorA8 LYS 8 HE2 0.01 0.05 -0.07 -0.04 2.99 2.93 2rorA8 LYS 8 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.82 2rorA8 ALA 9 H 0.02 0.36 0.16 -0.55 8.40 8.40 2rorA8 ALA 9 HA 0.02 0.09 0.53 -0.75 4.34 4.22 2rorA8 ALA 9 HB3 0.02 0.00 -0.14 -0.04 1.41 1.25 2rorA8 GLU 10 H 0.02 0.20 0.13 -0.55 8.60 8.41 2rorA8 GLU 10 HA 0.03 0.20 0.89 -0.75 4.29 4.66 2rorA8 GLU 10 HB2 0.02 0.03 0.00 -0.04 2.09 2.11 2rorA8 GLU 10 HB3 0.02 0.05 -0.13 -0.04 1.99 1.89 2rorA8 GLU 10 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 2rorA8 GLU 10 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 2rorA8 ALA 11 H 0.05 0.32 0.17 -0.55 8.40 8.39 2rorA8 ALA 11 HA 0.04 0.13 0.69 -0.75 4.34 4.43 2rorA8 ALA 11 HB3 0.04 -0.00 -0.11 -0.04 1.41 1.30 2rorA8 GLU 12 H 0.04 0.25 0.17 -0.55 8.60 8.51 2rorA8 GLU 12 HA 0.06 0.17 0.73 -0.75 4.29 4.49 2rorA8 GLU 12 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 2rorA8 GLU 12 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.93 2rorA8 GLU 12 HG2 0.04 0.07 -0.59 -0.04 2.34 1.82 2rorA8 GLU 12 HG3 0.03 -0.01 -0.11 -0.04 2.34 2.20 2rorA8 GLN 13 H 0.02 0.26 0.07 -0.55 8.47 8.28 2rorA8 GLN 13 HA 0.04 0.09 0.61 -0.75 4.36 4.34 2rorA8 GLN 13 HB2 0.23 0.00 0.02 -0.04 2.15 2.36 2rorA8 GLN 13 HB3 0.10 0.09 -0.22 -0.04 2.02 1.94 2rorA8 GLN 13 HG2 0.05 0.00 0.03 -0.04 2.40 2.44 2rorA8 GLN 13 HG3 0.09 -0.01 0.01 -0.04 2.39 2.44 2rorA8 GLN 13 HE21 0.15 0.02 -0.04 -0.04 6.97 7.06 2rorA8 GLN 13 HE22 -0.01 -0.07 0.01 -0.04 7.69 7.57 2rorA8 ASN 14 H -0.44 0.22 0.00 -0.55 8.53 7.76 2rorA8 ASN 14 HA -1.31 0.21 0.92 -0.75 4.76 3.82 2rorA8 ASN 14 HB2 -0.62 0.02 0.19 -0.04 2.88 2.44 2rorA8 ASN 14 HB3 -0.96 0.01 0.10 -0.04 2.79 1.90 2rorA8 ASN 14 HD21 -0.17 0.01 -0.01 -0.04 7.03 6.82 2rorA8 ASN 14 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.63 2rorA8 TRP 15 H -0.37 0.24 -0.17 -0.55 7.97 7.12 2rorA8 TRP 15 HA -0.31 0.22 0.92 -0.75 4.62 4.70 2rorA8 TRP 15 HB2 -0.10 -0.01 0.12 -0.04 3.23 3.19 2rorA8 TRP 15 HB3 -0.08 0.07 0.09 -0.04 3.23 3.26 2rorA8 TRP 15 HD1 -0.13 -0.06 -0.14 -0.04 7.22 6.85 2rorA8 TRP 15 HE1 -0.08 0.02 -0.02 -0.04 10.20 10.08 2rorA8 TRP 15 HE3 -0.07 0.03 0.00 -0.04 7.59 7.52 2rorA8 TRP 15 HZ2 -0.05 -0.00 -0.00 -0.04 7.44 7.34 2rorA8 TRP 15 HZ3 -0.04 0.02 0.01 -0.04 7.13 7.08 2rorA8 TRP 15 HH2 -0.04 0.00 0.00 -0.04 7.19 7.12 2rorA8 TRP 16 H -0.60 0.07 -0.07 -0.55 7.97 6.82 2rorA8 TRP 16 HA 0.06 0.25 0.86 -0.75 4.62 5.03 2rorA8 TRP 16 HB2 -0.02 0.05 -0.02 -0.04 3.23 3.19 2rorA8 TRP 16 HB3 -0.01 -0.01 -0.07 -0.04 3.23 3.09 2rorA8 TRP 16 HD1 -0.02 0.06 -0.13 -0.04 7.22 7.09 2rorA8 TRP 16 HE1 -0.05 0.04 -0.03 -0.04 10.20 10.12 2rorA8 TRP 16 HE3 0.01 -0.03 -0.08 -0.04 7.59 7.46 2rorA8 TRP 16 HZ2 -0.02 0.02 -0.01 -0.04 7.44 7.39 2rorA8 TRP 16 HZ3 0.10 0.05 0.01 -0.04 7.13 7.25 2rorA8 TRP 16 HH2 0.05 0.04 -0.00 -0.04 7.19 7.23 2rorA8 GLU 17 H 0.16 -0.10 0.06 -0.55 8.60 8.17 2rorA8 GLU 17 HA 0.21 0.11 0.53 -0.75 4.29 4.39 2rorA8 GLU 17 HB2 0.24 0.00 0.09 -0.04 2.09 2.38 2rorA8 GLU 17 HB3 0.07 -0.03 0.21 -0.04 1.99 2.20 2rorA8 GLU 17 HG2 0.05 -0.01 0.01 -0.04 2.34 2.36 2rorA8 GLU 17 HG3 0.08 0.06 -0.14 -0.04 2.34 2.30 2rorA8 GLY 18 H 0.11 0.35 0.13 -0.55 8.43 8.47 2rorA8 GLY 18 HA2 0.07 -0.05 0.33 -0.51 4.01 3.85 2rorA8 GLY 18 HA3 0.10 0.08 0.53 -0.51 4.01 4.21 2rorA8 PRO 19 HA 0.05 0.04 0.43 -0.51 4.44 4.45 2rorA8 PRO 19 HB2 0.06 0.12 0.03 -0.04 2.28 2.45 2rorA8 PRO 19 HB3 0.06 -0.05 0.09 -0.04 2.02 2.08 2rorA8 PRO 19 HG2 0.11 0.11 -0.03 -0.04 2.03 2.18 2rorA8 PRO 19 HG3 0.10 -0.00 -0.03 -0.04 2.03 2.06 2rorA8 PRO 19 HD2 0.14 0.08 -0.41 -0.04 3.68 3.46 2rorA8 PRO 19 HD3 0.11 0.08 -0.07 -0.04 3.65 3.73 2rorA8 PRO 20 HA 0.02 0.08 0.40 -0.51 4.44 4.43 2rorA8 PRO 20 HB2 0.01 -0.05 0.17 -0.04 2.28 2.37 2rorA8 PRO 20 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 2rorA8 PRO 20 HG2 0.03 0.09 0.02 -0.04 2.03 2.13 2rorA8 PRO 20 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 2rorA8 PRO 20 HD2 0.04 0.07 0.19 -0.04 3.68 3.95 2rorA8 PRO 20 HD3 0.03 0.12 0.20 -0.04 3.65 3.96 2rorA8 GLN 21 H -0.01 0.05 0.14 -0.55 8.47 8.10 2rorA8 GLN 21 HA -0.05 0.01 0.37 -0.75 4.36 3.93 2rorA8 GLN 21 HB2 -0.04 0.02 0.14 -0.04 2.15 2.23 2rorA8 GLN 21 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.03 2rorA8 GLN 21 HG2 -0.07 -0.00 -0.34 -0.04 2.40 1.94 2rorA8 GLN 21 HG3 -0.12 0.01 0.02 -0.04 2.39 2.27 2rorA8 GLN 21 HE21 -0.16 -0.00 -0.10 -0.04 6.97 6.67 2rorA8 GLN 21 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.54 2rorA8 ASP 22 H -0.09 0.15 0.22 -0.55 8.40 8.13 2rorA8 ASP 22 HA -0.02 0.18 0.81 -0.75 4.63 4.85 2rorA8 ASP 22 HB2 0.02 0.32 -0.10 -0.04 2.71 2.91 2rorA8 ASP 22 HB3 -0.05 -0.07 0.07 -0.04 2.70 2.60 2rorA8 LEU 23 H -0.05 0.24 0.14 -0.55 8.37 8.15 2rorA8 LEU 23 HA 0.01 0.02 0.35 -0.75 4.35 3.97 2rorA8 LEU 23 HB2 -0.07 -0.01 0.12 -0.04 1.64 1.64 2rorA8 LEU 23 HB3 0.15 0.10 0.06 -0.04 1.64 1.91 2rorA8 LEU 23 HG 0.14 -0.01 0.09 -0.04 1.64 1.82 2rorA8 LEU 23 HD13 0.27 0.01 0.02 -0.04 0.93 1.19 2rorA8 LEU 23 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 2rorA8 SER 24 H -0.46 -0.03 -0.67 -0.55 8.46 6.75 2rorA8 SER 24 HA -0.24 0.03 0.23 -0.75 4.49 3.76 2rorA8 SER 24 HB2 -0.16 0.00 -0.02 -0.04 3.95 3.73 2rorA8 SER 24 HB3 -0.08 0.04 -0.03 -0.04 3.93 3.81 2rorA8 VAL 25 H -0.26 0.47 -0.20 -0.55 8.24 7.69 2rorA8 VAL 25 HA -0.26 -0.01 0.32 -0.75 4.13 3.42 2rorA8 VAL 25 HB -0.32 -0.03 0.01 -0.04 2.12 1.74 2rorA8 VAL 25 HG13 -0.21 0.01 0.10 -0.04 0.97 0.83 2rorA8 VAL 25 HG23 -0.67 0.01 -0.05 -0.04 0.95 0.19 2rorA8 HIS 26 H -0.51 0.32 -0.18 -0.55 8.41 7.50 2rorA8 HIS 26 HA -0.42 -0.05 0.46 -0.75 4.63 3.86 2rorA8 HIS 26 HB2 -0.98 0.31 0.18 -0.04 3.26 2.73 2rorA8 HIS 26 HB3 -1.89 -0.15 0.14 -0.04 3.20 1.26 2rorA8 HIS 26 HD2 -0.35 0.01 0.04 -0.04 6.97 6.63 2rorA8 HIS 26 HE1 -0.16 -0.06 -0.01 -0.04 7.75 7.48 2rorA8 LEU 27 H -0.26 0.08 0.22 -0.55 8.37 7.87 2rorA8 LEU 27 HA -0.02 0.16 0.43 -0.75 4.35 4.17 2rorA8 LEU 27 HB2 0.07 -0.08 0.19 -0.04 1.64 1.78 2rorA8 LEU 27 HB3 0.13 0.00 0.17 -0.04 1.64 1.90 2rorA8 LEU 27 HG -0.01 -0.00 0.11 -0.04 1.64 1.69 2rorA8 LEU 27 HD13 0.08 0.05 0.03 -0.04 0.93 1.05 2rorA8 LEU 27 HD23 0.01 0.02 0.08 -0.04 0.89 0.97 2rorA8 TRP 28 H -0.67 0.03 -0.76 -0.55 7.97 6.03 2rorA8 TRP 28 HA 0.21 0.05 1.02 -0.75 4.62 5.15 2rorA8 TRP 28 HB2 -0.00 -0.04 0.00 -0.04 3.23 3.15 2rorA8 TRP 28 HB3 -0.20 -0.10 0.05 -0.04 3.23 2.94 2rorA8 TRP 28 HD1 0.16 0.06 -0.11 -0.04 7.22 7.29 2rorA8 TRP 28 HE1 0.14 0.04 -0.04 -0.04 10.20 10.30 2rorA8 TRP 28 HE3 0.07 -0.01 -0.17 -0.04 7.59 7.44 2rorA8 TRP 28 HZ2 -0.24 -0.00 0.05 -0.04 7.44 7.20 2rorA8 TRP 28 HZ3 -0.17 -0.01 -0.02 -0.04 7.13 6.89 2rorA8 TRP 28 HH2 -0.43 -0.09 -0.17 -0.04 7.19 6.46 2rorA8 TYR 29 H 0.20 0.24 0.20 -0.55 8.29 8.38 2rorA8 TYR 29 HA 0.19 0.11 0.73 -0.75 4.56 4.84 2rorA8 TYR 29 HB2 0.02 0.21 -0.36 -0.04 3.06 2.89 2rorA8 TYR 29 HB3 -0.06 0.03 -0.05 -0.04 2.98 2.87 2rorA8 TYR 29 HD2 0.11 0.06 -0.03 -0.04 7.15 7.25 2rorA8 TYR 29 HE2 0.15 0.04 -0.08 -0.04 6.85 6.92 2rorA8 ALA 30 H -0.10 0.26 0.16 -0.55 8.40 8.17 2rorA8 ALA 30 HA -0.49 0.01 0.69 -0.75 4.34 3.80 2rorA8 ALA 30 HB3 -0.05 -0.10 -0.20 -0.04 1.41 1.03 2rorA8 GLY 31 H -0.48 0.10 0.07 -0.55 8.43 7.56 2rorA8 GLY 31 HA2 -0.05 0.13 0.45 -0.51 4.01 4.02 2rorA8 GLY 31 HA3 -0.11 0.04 0.42 -0.51 4.01 3.84 2rorA8 PRO 32 HA -0.02 0.27 0.36 -0.51 4.44 4.55 2rorA8 PRO 32 HB2 -0.02 -0.01 0.01 -0.04 2.28 2.22 2rorA8 PRO 32 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 2rorA8 PRO 32 HG2 -0.03 0.00 -0.06 -0.04 2.03 1.90 2rorA8 PRO 32 HG3 -0.03 0.06 0.02 -0.04 2.03 2.04 2rorA8 PRO 32 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 2rorA8 PRO 32 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2rorA8 MET 33 H -0.05 -0.10 -1.05 -0.55 8.47 6.73 2rorA8 MET 33 HA -0.01 -0.08 0.22 -0.75 4.52 3.89 2rorA8 MET 33 HB2 -0.06 -0.07 -0.10 -0.04 2.15 1.88 2rorA8 MET 33 HB3 -0.01 0.05 -0.22 -0.04 2.03 1.81 2rorA8 MET 33 HG2 0.02 -0.07 -0.46 -0.04 2.63 2.08 2rorA8 MET 33 HG3 0.00 -0.09 -0.04 -0.04 2.56 2.39 2rorA8 MET 33 HE3 -0.06 -0.02 -0.07 -0.04 2.10 1.91 2rorA8 GLU 34 H 0.00 0.01 0.09 -0.55 8.60 8.16 2rorA8 GLU 34 HA 0.00 0.29 0.64 -0.75 4.29 4.47 2rorA8 GLU 34 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.12 2rorA8 GLU 34 HB3 -0.00 0.13 0.08 -0.04 1.99 2.16 2rorA8 GLU 34 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 2rorA8 GLU 34 HG3 0.01 -0.28 -0.19 -0.04 2.34 1.84 2rorA8 ARG 35 H -0.01 0.20 0.12 -0.55 8.46 8.22 2rorA8 ARG 35 HA 0.05 0.13 0.31 -0.75 4.34 4.08 2rorA8 ARG 35 HB2 -0.05 0.07 0.15 -0.04 1.90 2.02 2rorA8 ARG 35 HB3 -0.01 -0.11 0.15 -0.04 1.80 1.79 2rorA8 ARG 35 HG2 -0.11 0.03 -0.01 -0.04 1.67 1.54 2rorA8 ARG 35 HG3 -0.09 0.06 -0.01 -0.04 1.67 1.60 2rorA8 ARG 35 HD2 0.06 -0.08 -0.56 -0.04 3.22 2.60 2rorA8 ARG 35 HD3 0.06 0.08 -0.10 -0.04 3.22 3.22 2rorA8 ALA 36 H 0.02 0.15 -0.06 -0.55 8.40 7.96 2rorA8 ALA 36 HA 0.04 0.08 0.29 -0.75 4.34 4.00 2rorA8 ALA 36 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 2rorA8 GLY 37 H 0.03 -0.02 -0.83 -0.55 8.43 7.06 2rorA8 GLY 37 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 2rorA8 GLY 37 HA3 0.03 -0.09 0.18 -0.51 4.01 3.61 2rorA8 ALA 38 H 0.06 0.55 -0.27 -0.55 8.40 8.19 2rorA8 ALA 38 HA 0.06 0.13 0.64 -0.75 4.34 4.42 2rorA8 ALA 38 HB3 0.09 0.03 -0.08 -0.04 1.41 1.41 2rorA8 GLU 39 H 0.11 0.50 0.07 -0.55 8.60 8.73 2rorA8 GLU 39 HA 0.03 0.01 0.20 -0.75 4.29 3.77 2rorA8 GLU 39 HB2 0.06 -0.03 -0.03 -0.04 2.09 2.05 2rorA8 GLU 39 HB3 0.05 0.03 -0.08 -0.04 1.99 1.96 2rorA8 GLU 39 HG2 0.14 0.00 -0.06 -0.04 2.34 2.39 2rorA8 GLU 39 HG3 0.17 0.02 -0.10 -0.04 2.34 2.39 2rorA8 SER 40 H 0.05 0.29 -0.51 -0.55 8.46 7.74 2rorA8 SER 40 HA 0.03 0.08 0.29 -0.75 4.49 4.14 2rorA8 SER 40 HB2 0.03 -0.03 -0.03 -0.04 3.95 3.89 2rorA8 SER 40 HB3 0.05 0.07 -0.10 -0.04 3.93 3.91 2rorA8 ILE 41 H 0.06 0.39 -0.48 -0.55 8.25 7.68 2rorA8 ILE 41 HA 0.06 0.06 0.48 -0.75 4.18 4.03 2rorA8 ILE 41 HB 0.10 0.06 0.20 -0.04 1.89 2.22 2rorA8 ILE 41 HG12 0.17 -0.02 0.05 -0.04 1.49 1.64 2rorA8 ILE 41 HG13 0.10 0.08 0.08 -0.04 1.21 1.43 2rorA8 ILE 41 HG23 0.15 0.00 -0.12 -0.04 0.93 0.93 2rorA8 ILE 41 HD13 0.21 -0.00 0.06 -0.04 0.88 1.11 2rorA8 LEU 42 H 0.06 0.28 -0.04 -0.55 8.37 8.12 2rorA8 LEU 42 HA 0.06 0.05 0.26 -0.75 4.35 3.97 2rorA8 LEU 42 HB2 0.02 -0.00 -0.18 -0.04 1.64 1.43 2rorA8 LEU 42 HB3 0.04 -0.14 0.04 -0.04 1.64 1.55 2rorA8 LEU 42 HG 0.03 0.08 -0.29 -0.04 1.64 1.42 2rorA8 LEU 42 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2rorA8 LEU 42 HD23 0.01 -0.01 -0.36 -0.04 0.89 0.49 2rorA8 ALA 43 H 0.04 0.30 -0.87 -0.55 8.40 7.32 2rorA8 ALA 43 HA 0.03 -0.08 0.38 -0.75 4.34 3.92 2rorA8 ALA 43 HB3 0.03 -0.07 0.06 -0.04 1.41 1.39 2rorA8 ASN 44 H 0.03 0.48 0.09 -0.55 8.53 8.58 2rorA8 ASN 44 HA 0.02 -0.06 0.47 -0.75 4.76 4.44 2rorA8 ASN 44 HB2 0.02 0.11 0.26 -0.04 2.88 3.22 2rorA8 ASN 44 HB3 0.01 -0.10 0.07 -0.04 2.79 2.73 2rorA8 ASN 44 HD21 0.03 0.40 0.21 -0.04 7.03 7.62 2rorA8 ASN 44 HD22 0.02 -0.01 0.13 -0.04 7.74 7.84 2rorA8 ARG 45 H 0.03 0.52 -0.19 -0.55 8.46 8.27 2rorA8 ARG 45 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 2rorA8 ARG 45 HB2 0.04 0.07 -0.02 -0.04 1.90 1.95 2rorA8 ARG 45 HB3 0.05 -0.08 0.10 -0.04 1.80 1.83 2rorA8 ARG 45 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 2rorA8 ARG 45 HG3 -0.03 -0.05 0.05 -0.04 1.67 1.60 2rorA8 ARG 45 HD2 0.01 0.01 0.10 -0.04 3.22 3.31 2rorA8 ARG 45 HD3 0.02 -0.16 -0.09 -0.04 3.22 2.95 2rorA8 SER 46 H 0.04 0.03 0.11 -0.55 8.46 8.09 2rorA8 SER 46 HA 0.07 0.10 0.46 -0.75 4.49 4.36 2rorA8 SER 46 HB2 0.15 -0.03 -0.01 -0.04 3.95 4.02 2rorA8 SER 46 HB3 0.14 0.02 0.03 -0.04 3.93 4.08 2rorA8 ASP 47 H 0.11 0.12 0.16 -0.55 8.40 8.24 2rorA8 ASP 47 HA 0.09 0.06 0.43 -0.75 4.63 4.45 2rorA8 ASP 47 HB2 0.09 -0.08 0.06 -0.04 2.71 2.73 2rorA8 ASP 47 HB3 0.07 0.07 0.15 -0.04 2.70 2.94 2rorA8 GLY 48 H 0.08 0.13 0.37 -0.55 8.43 8.47 2rorA8 GLY 48 HA2 -0.03 0.08 0.42 -0.51 4.01 3.97 2rorA8 GLY 48 HA3 -0.15 0.14 0.95 -0.51 4.01 4.44 2rorA8 THR 49 H 0.11 0.17 0.31 -0.55 8.28 8.33 2rorA8 THR 49 HA 0.18 0.25 0.64 -0.75 4.39 4.71 2rorA8 THR 49 HB 0.08 -0.19 0.10 -0.04 4.32 4.28 2rorA8 THR 49 HG23 0.05 0.06 -0.01 -0.04 1.22 1.27 2rorA8 PHE 50 H -0.08 0.61 0.37 -0.55 8.34 8.69 2rorA8 PHE 50 HA -0.03 0.32 0.74 -0.75 4.62 4.90 2rorA8 PHE 50 HB2 -0.13 -0.10 -0.04 -0.04 3.15 2.84 2rorA8 PHE 50 HB3 -0.10 0.07 -0.33 -0.04 3.06 2.66 2rorA8 PHE 50 HD2 -0.19 0.04 -0.32 -0.04 7.28 6.78 2rorA8 PHE 50 HE2 -0.60 0.01 -0.38 -0.04 7.38 6.37 2rorA8 PHE 50 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.03 2rorA8 LEU 51 H 0.17 0.26 0.19 -0.55 8.37 8.44 2rorA8 LEU 51 HA 0.01 -0.00 0.46 -0.75 4.35 4.06 2rorA8 LEU 51 HB2 0.08 -0.04 -0.06 -0.04 1.64 1.57 2rorA8 LEU 51 HB3 0.14 0.13 0.03 -0.04 1.64 1.89 2rorA8 LEU 51 HG 0.06 0.15 -0.21 -0.04 1.64 1.61 2rorA8 LEU 51 HD13 0.05 -0.08 -0.23 -0.04 0.93 0.63 2rorA8 LEU 51 HD23 0.12 0.02 -0.10 -0.04 0.89 0.89 2rorA8 VAL 52 H 0.22 0.12 -0.06 -0.55 8.24 7.97 2rorA8 VAL 52 HA 0.08 0.41 1.21 -0.75 4.13 5.08 2rorA8 VAL 52 HB 0.59 -0.05 0.07 -0.04 2.12 2.69 2rorA8 VAL 52 HG13 0.23 0.01 -0.06 -0.04 0.97 1.11 2rorA8 VAL 52 HG23 -0.47 0.01 -0.06 -0.04 0.95 0.38 2rorA8 ARG 53 H 0.15 0.54 0.22 -0.55 8.46 8.82 2rorA8 ARG 53 HA 0.09 0.50 0.90 -0.75 4.34 5.07 2rorA8 ARG 53 HB2 0.11 -0.14 -0.11 -0.04 1.90 1.72 2rorA8 ARG 53 HB3 0.06 0.15 0.03 -0.04 1.80 2.00 2rorA8 ARG 53 HG2 0.05 0.00 -0.27 -0.04 1.67 1.41 2rorA8 ARG 53 HG3 0.08 -0.12 -0.24 -0.04 1.67 1.35 2rorA8 ARG 53 HD2 0.05 0.25 -0.19 -0.04 3.22 3.29 2rorA8 ARG 53 HD3 0.08 -0.07 -0.22 -0.04 3.22 2.97 2rorA8 GLN 54 H 0.05 0.44 0.18 -0.55 8.47 8.60 2rorA8 GLN 54 HA -0.10 0.18 1.03 -0.75 4.36 4.72 2rorA8 GLN 54 HB2 -0.02 -0.02 -0.04 -0.04 2.15 2.02 2rorA8 GLN 54 HB3 -0.02 -0.10 -0.07 -0.04 2.02 1.79 2rorA8 GLN 54 HG2 -0.18 0.20 0.08 -0.04 2.40 2.46 2rorA8 GLN 54 HG3 -0.66 0.21 0.28 -0.04 2.39 2.18 2rorA8 GLN 54 HE21 -0.14 0.07 0.12 -0.04 6.97 6.98 2rorA8 GLN 54 HE22 -0.04 -0.11 0.05 -0.04 7.69 7.55 2rorA8 ARG 55 H -0.15 0.50 0.16 -0.55 8.46 8.41 2rorA8 ARG 55 HA -0.03 0.16 0.70 -0.75 4.34 4.41 2rorA8 ARG 55 HB2 -0.06 0.19 0.02 -0.04 1.90 2.01 2rorA8 ARG 55 HB3 -0.04 -0.33 0.02 -0.04 1.80 1.42 2rorA8 ARG 55 HG2 -0.01 0.04 -0.21 -0.04 1.67 1.46 2rorA8 ARG 55 HG3 -0.01 0.07 -0.06 -0.04 1.67 1.63 2rorA8 ARG 55 HD2 -0.02 -0.09 0.03 -0.04 3.22 3.11 2rorA8 ARG 55 HD3 -0.02 0.00 0.03 -0.04 3.22 3.20 2rorA8 VAL 56 H -0.03 0.13 0.13 -0.55 8.24 7.92 2rorA8 VAL 56 HA -0.04 0.24 0.76 -0.75 4.13 4.34 2rorA8 VAL 56 HB -0.03 0.03 0.09 -0.04 2.12 2.17 2rorA8 VAL 56 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.87 2rorA8 VAL 56 HG23 -0.02 -0.01 -0.00 -0.04 0.95 0.87 2rorA8 LYS 57 H -0.03 -0.05 -0.05 -0.55 8.42 7.74 2rorA8 LYS 57 HA -0.02 0.18 0.64 -0.75 4.32 4.37 2rorA8 LYS 57 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 2rorA8 LYS 57 HB3 -0.01 0.06 -0.02 -0.04 1.79 1.77 2rorA8 LYS 57 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 2rorA8 LYS 57 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 2rorA8 LYS 57 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2rorA8 LYS 57 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 2rorA8 LYS 57 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2rorA8 LYS 57 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 2rorA8 ASP 58 H -0.03 0.04 -0.19 -0.55 8.40 7.67 2rorA8 ASP 58 HA -0.02 0.18 0.80 -0.75 4.63 4.84 2rorA8 ASP 58 HB2 -0.02 0.06 0.01 -0.04 2.71 2.72 2rorA8 ASP 58 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 2rorA8 ALA 59 H -0.03 0.22 -0.06 -0.55 8.40 7.99 2rorA8 ALA 59 HA -0.08 0.13 0.30 -0.75 4.34 3.94 2rorA8 ALA 59 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2rorA8 ALA 60 H -0.03 -0.01 -0.56 -0.55 8.40 7.27 2rorA8 ALA 60 HA 0.02 0.04 0.47 -0.75 4.34 4.11 2rorA8 ALA 60 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2rorA8 GLU 61 H -0.24 0.61 0.17 -0.55 8.60 8.59 2rorA8 GLU 61 HA 0.06 0.02 0.50 -0.75 4.29 4.12 2rorA8 GLU 61 HB2 -0.07 0.15 -0.13 -0.04 2.09 2.01 2rorA8 GLU 61 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.88 2rorA8 GLU 61 HG2 0.03 0.02 0.37 -0.04 2.34 2.72 2rorA8 GLU 61 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 2rorA8 PHE 62 H 0.24 0.21 0.17 -0.55 8.34 8.41 2rorA8 PHE 62 HA 0.10 0.31 1.14 -0.75 4.62 5.41 2rorA8 PHE 62 HB2 0.16 -0.12 0.02 -0.04 3.15 3.17 2rorA8 PHE 62 HB3 0.11 0.03 0.19 -0.04 3.06 3.35 2rorA8 PHE 62 HD2 0.21 0.12 -0.10 -0.04 7.28 7.47 2rorA8 PHE 62 HE2 0.21 -0.02 -0.05 -0.04 7.38 7.48 2rorA8 PHE 62 HZ 0.16 -0.04 0.00 -0.04 7.32 7.40 2rorA8 ALA 63 H 0.32 0.62 0.37 -0.55 8.40 9.16 2rorA8 ALA 63 HA 0.14 0.22 0.78 -0.75 4.34 4.72 2rorA8 ALA 63 HB3 0.11 0.00 -0.18 -0.04 1.41 1.30 2rorA8 ILE 64 H 0.07 0.43 0.32 -0.55 8.25 8.52 2rorA8 ILE 64 HA 0.03 0.42 1.16 -0.75 4.18 5.04 2rorA8 ILE 64 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 2rorA8 ILE 64 HG12 -0.13 0.06 -0.07 -0.04 1.49 1.30 2rorA8 ILE 64 HG13 0.01 -0.12 -0.60 -0.04 1.21 0.47 2rorA8 ILE 64 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 2rorA8 ILE 64 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 2rorA8 SER 65 H 0.03 0.33 0.12 -0.55 8.46 8.40 2rorA8 SER 65 HA -0.18 0.35 1.10 -0.75 4.49 5.00 2rorA8 SER 65 HB2 0.01 -0.06 0.00 -0.04 3.95 3.86 2rorA8 SER 65 HB3 -0.20 0.04 -0.13 -0.04 3.93 3.60 2rorA8 ILE 66 H -0.14 0.35 0.12 -0.55 8.25 8.03 2rorA8 ILE 66 HA 0.04 0.30 1.00 -0.75 4.18 4.76 2rorA8 ILE 66 HB 0.06 -0.06 -0.04 -0.04 1.89 1.80 2rorA8 ILE 66 HG12 0.03 0.19 -0.09 -0.04 1.49 1.58 2rorA8 ILE 66 HG13 -0.04 -0.05 -0.26 -0.04 1.21 0.83 2rorA8 ILE 66 HG23 -0.09 -0.04 -0.14 -0.04 0.93 0.61 2rorA8 ILE 66 HD13 0.01 -0.01 -0.50 -0.04 0.88 0.33 2rorA8 LYS 67 H 0.04 0.41 0.15 -0.55 8.42 8.46 2rorA8 LYS 67 HA 0.01 0.04 0.64 -0.75 4.32 4.26 2rorA8 LYS 67 HB2 0.02 -0.10 -0.29 -0.04 1.87 1.47 2rorA8 LYS 67 HB3 0.05 0.03 0.13 -0.04 1.79 1.96 2rorA8 LYS 67 HG2 0.04 0.38 -0.13 -0.04 1.46 1.71 2rorA8 LYS 67 HG3 0.05 -0.12 -0.45 -0.04 1.46 0.89 2rorA8 LYS 67 HD2 0.01 -0.04 -0.48 -0.04 1.69 1.13 2rorA8 LYS 67 HD3 0.01 0.05 -0.31 -0.04 1.68 1.39 2rorA8 LYS 67 HE2 -0.01 -0.17 -0.24 -0.04 2.99 2.53 2rorA8 LYS 67 HE3 -0.02 -0.11 -0.46 -0.04 2.99 2.36 2rorA8 TYR 68 H 0.04 0.60 0.13 -0.55 8.29 8.51 2rorA8 TYR 68 HA -0.01 -0.01 0.43 -0.75 4.56 4.21 2rorA8 TYR 68 HB2 -0.04 0.14 0.06 -0.04 3.06 3.18 2rorA8 TYR 68 HB3 -0.04 -0.02 -0.31 -0.04 2.98 2.57 2rorA8 TYR 68 HD2 -0.03 -0.00 -0.05 -0.04 7.15 7.03 2rorA8 TYR 68 HE2 -0.01 0.09 0.01 -0.04 6.85 6.89 2rorA8 ASN 69 H -0.16 0.17 0.12 -0.55 8.53 8.11 2rorA8 ASN 69 HA -0.30 0.05 0.34 -0.75 4.76 4.11 2rorA8 ASN 69 HB2 -1.78 -0.05 -0.29 -0.04 2.88 0.72 2rorA8 ASN 69 HB3 -0.51 0.12 0.32 -0.04 2.79 2.69 2rorA8 ASN 69 HD21 -0.27 -0.03 0.05 -0.04 7.03 6.74 2rorA8 ASN 69 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 2rorA8 VAL 70 H -0.09 0.09 -0.04 -0.55 8.24 7.66 2rorA8 VAL 70 HA -0.03 0.04 0.20 -0.75 4.13 3.58 2rorA8 VAL 70 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2rorA8 VAL 70 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2rorA8 VAL 70 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 2rorA8 GLU 71 H -0.09 0.06 -1.05 -0.55 8.60 6.98 2rorA8 GLU 71 HA -0.02 0.03 0.58 -0.75 4.29 4.13 2rorA8 GLU 71 HB2 -0.10 0.20 -0.07 -0.04 2.09 2.08 2rorA8 GLU 71 HB3 -0.03 -0.05 -0.14 -0.04 1.99 1.73 2rorA8 GLU 71 HG2 -0.04 0.19 -0.18 -0.04 2.34 2.27 2rorA8 GLU 71 HG3 -0.04 -0.07 -0.04 -0.04 2.34 2.15 2rorA8 VAL 72 H 0.02 0.14 0.05 -0.55 8.24 7.89 2rorA8 VAL 72 HA -0.04 0.16 0.81 -0.75 4.13 4.31 2rorA8 VAL 72 HB 0.04 -0.07 0.03 -0.04 2.12 2.08 2rorA8 VAL 72 HG13 -0.21 0.02 -0.37 -0.04 0.97 0.37 2rorA8 VAL 72 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.74 2rorA8 LYS 73 H -0.09 0.61 0.30 -0.55 8.42 8.69 2rorA8 LYS 73 HA 0.10 0.15 0.78 -0.75 4.32 4.60 2rorA8 LYS 73 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 2rorA8 LYS 73 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.75 2rorA8 LYS 73 HG2 0.03 0.07 -0.19 -0.04 1.46 1.33 2rorA8 LYS 73 HG3 0.09 -0.02 -0.08 -0.04 1.46 1.41 2rorA8 LYS 73 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.53 2rorA8 LYS 73 HD3 0.02 0.03 -0.15 -0.04 1.68 1.54 2rorA8 LYS 73 HE2 0.00 0.12 -0.13 -0.04 2.99 2.94 2rorA8 LYS 73 HE3 0.08 -0.03 -0.23 -0.04 2.99 2.77 2rorA8 HIS 74 H 0.10 0.23 0.19 -0.55 8.41 8.37 2rorA8 HIS 74 HA -0.02 0.34 0.82 -0.75 4.63 5.02 2rorA8 HIS 74 HB2 -0.03 -0.03 -0.08 -0.04 3.26 3.08 2rorA8 HIS 74 HB3 -0.00 -0.02 -0.09 -0.04 3.20 3.04 2rorA8 HIS 74 HD2 -0.03 -0.04 -0.18 -0.04 6.97 6.68 2rorA8 HIS 74 HE1 0.01 -0.09 -0.12 -0.04 7.75 7.50 2rorA8 ILE 75 H 0.05 0.40 0.26 -0.55 8.25 8.41 2rorA8 ILE 75 HA -0.05 0.18 1.03 -0.75 4.18 4.59 2rorA8 ILE 75 HB 0.08 -0.07 0.15 -0.04 1.89 2.00 2rorA8 ILE 75 HG12 -0.20 0.03 -0.03 -0.04 1.49 1.25 2rorA8 ILE 75 HG13 -0.09 -0.07 -0.40 -0.04 1.21 0.62 2rorA8 ILE 75 HG23 0.31 0.00 -0.11 -0.04 0.93 1.09 2rorA8 ILE 75 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 2rorA8 LYS 76 H 0.04 0.19 0.16 -0.55 8.42 8.25 2rorA8 LYS 76 HA 0.09 0.13 0.77 -0.75 4.32 4.55 2rorA8 LYS 76 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 2rorA8 LYS 76 HB3 0.05 -0.00 0.15 -0.04 1.79 1.95 2rorA8 LYS 76 HG2 0.07 0.12 -0.38 -0.04 1.46 1.24 2rorA8 LYS 76 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 2rorA8 LYS 76 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 2rorA8 LYS 76 HD3 0.04 0.01 -0.11 -0.04 1.68 1.58 2rorA8 LYS 76 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 2rorA8 LYS 76 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2rorA8 ILE 77 H 0.14 0.72 0.43 -0.55 8.25 8.98 2rorA8 ILE 77 HA 0.18 0.11 0.77 -0.75 4.18 4.49 2rorA8 ILE 77 HB 0.27 -0.03 0.05 -0.04 1.89 2.14 2rorA8 ILE 77 HG12 0.18 -0.03 -0.22 -0.04 1.49 1.39 2rorA8 ILE 77 HG13 0.17 0.03 -0.34 -0.04 1.21 1.03 2rorA8 ILE 77 HG23 0.33 -0.04 -0.15 -0.04 0.93 1.03 2rorA8 ILE 77 HD13 0.15 -0.04 -0.26 -0.04 0.88 0.69 2rorA8 MET 78 H 0.14 0.21 0.20 -0.55 8.47 8.48 2rorA8 MET 78 HA 0.06 0.20 0.96 -0.75 4.52 4.99 2rorA8 MET 78 HB2 0.06 0.07 0.11 -0.04 2.15 2.35 2rorA8 MET 78 HB3 0.03 -0.01 0.04 -0.04 2.03 2.06 2rorA8 MET 78 HG2 0.05 -0.00 -0.05 -0.04 2.63 2.58 2rorA8 MET 78 HG3 0.08 -0.05 -0.28 -0.04 2.56 2.27 2rorA8 MET 78 HE3 0.10 -0.00 0.10 -0.04 2.10 2.26 2rorA8 THR 79 H 0.00 0.28 0.20 -0.55 8.28 8.21 2rorA8 THR 79 HA -0.14 0.43 0.92 -0.75 4.39 4.84 2rorA8 THR 79 HB -0.26 -0.14 -0.09 -0.04 4.32 3.79 2rorA8 THR 79 HG23 -0.19 0.02 -0.41 -0.04 1.22 0.60 2rorA8 ALA 80 H -0.09 0.12 0.16 -0.55 8.40 8.04 2rorA8 ALA 80 HA -0.03 0.28 1.02 -0.75 4.34 4.85 2rorA8 ALA 80 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 2rorA8 GLU 81 H -0.04 0.13 0.11 -0.55 8.60 8.25 2rorA8 GLU 81 HA -0.02 0.27 0.89 -0.75 4.29 4.67 2rorA8 GLU 81 HB2 -0.02 0.01 0.15 -0.04 2.09 2.19 2rorA8 GLU 81 HB3 -0.01 0.05 0.18 -0.04 1.99 2.17 2rorA8 GLU 81 HG2 -0.02 -0.11 -0.22 -0.04 2.34 1.96 2rorA8 GLU 81 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 2rorA8 GLY 82 H -0.08 0.17 -0.40 -0.55 8.43 7.57 2rorA8 GLY 82 HA2 -0.10 0.01 0.23 -0.51 4.01 3.63 2rorA8 GLY 82 HA3 -0.01 0.15 0.50 -0.51 4.01 4.15 2rorA8 LEU 83 H -0.18 -0.14 -0.11 -0.55 8.37 7.40 2rorA8 LEU 83 HA 0.05 0.28 0.93 -0.75 4.35 4.86 2rorA8 LEU 83 HB2 -0.04 -0.20 0.01 -0.04 1.64 1.37 2rorA8 LEU 83 HB3 0.02 0.12 -0.02 -0.04 1.64 1.72 2rorA8 LEU 83 HG 0.00 0.09 -0.44 -0.04 1.64 1.25 2rorA8 LEU 83 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2rorA8 LEU 83 HD23 0.04 0.02 0.04 -0.04 0.89 0.95 2rorA8 TYR 84 H 0.39 0.33 -0.04 -0.55 8.29 8.42 2rorA8 TYR 84 HA 0.12 0.51 1.03 -0.75 4.56 5.46 2rorA8 TYR 84 HB2 0.11 -0.08 -0.18 -0.04 3.06 2.88 2rorA8 TYR 84 HB3 0.12 0.02 -0.11 -0.04 2.98 2.97 2rorA8 TYR 84 HD2 0.14 0.03 -0.39 -0.04 7.15 6.89 2rorA8 TYR 84 HE2 0.19 0.24 -0.13 -0.04 6.85 7.10 2rorA8 ARG 85 H 0.19 0.40 0.21 -0.55 8.46 8.71 2rorA8 ARG 85 HA 0.33 0.00 0.57 -0.75 4.34 4.49 2rorA8 ARG 85 HB2 0.02 0.42 0.27 -0.04 1.90 2.57 2rorA8 ARG 85 HB3 0.05 -0.11 -0.02 -0.04 1.80 1.68 2rorA8 ARG 85 HG2 0.05 -0.08 -0.19 -0.04 1.67 1.41 2rorA8 ARG 85 HG3 0.06 -0.03 -0.12 -0.04 1.67 1.54 2rorA8 ARG 85 HD2 0.00 0.26 -0.15 -0.04 3.22 3.29 2rorA8 ARG 85 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2rorA8 ILE 86 H 0.22 0.14 0.14 -0.55 8.25 8.20 2rorA8 ILE 86 HA 0.19 0.20 0.77 -0.75 4.18 4.59 2rorA8 ILE 86 HB 0.36 0.02 0.09 -0.04 1.89 2.33 2rorA8 ILE 86 HG12 0.29 -0.01 0.03 -0.04 1.49 1.76 2rorA8 ILE 86 HG13 0.09 -0.02 0.03 -0.04 1.21 1.27 2rorA8 ILE 86 HG23 0.33 0.01 -0.08 -0.04 0.93 1.14 2rorA8 ILE 86 HD13 -0.26 0.01 -0.05 -0.04 0.88 0.53 2rorA8 THR 87 H 0.06 0.16 0.06 -0.55 8.28 8.02 2rorA8 THR 87 HA 0.05 0.22 0.77 -0.75 4.39 4.67 2rorA8 THR 87 HB -0.01 -0.16 0.14 -0.04 4.32 4.25 2rorA8 THR 87 HG23 0.00 0.08 -0.13 -0.04 1.22 1.14 2rorA8 GLU 88 H 0.01 0.15 0.14 -0.55 8.60 8.35 2rorA8 GLU 88 HA -0.01 0.15 0.44 -0.75 4.29 4.11 2rorA8 GLU 88 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 2rorA8 GLU 88 HB3 0.00 0.00 0.07 -0.04 1.99 2.03 2rorA8 GLU 88 HG2 -0.00 -0.15 0.12 -0.04 2.34 2.28 2rorA8 GLU 88 HG3 -0.01 0.06 -0.14 -0.04 2.34 2.20 2rorA8 LYS 89 H -0.02 -0.06 -0.13 -0.55 8.42 7.66 2rorA8 LYS 89 HA -0.04 0.11 0.44 -0.75 4.32 4.07 2rorA8 LYS 89 HB2 -0.04 -0.10 0.10 -0.04 1.87 1.79 2rorA8 LYS 89 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 2rorA8 LYS 89 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 2rorA8 LYS 89 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.41 2rorA8 LYS 89 HD2 -0.01 0.02 0.01 -0.04 1.69 1.66 2rorA8 LYS 89 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 2rorA8 LYS 89 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2rorA8 LYS 89 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 2rorA8 LYS 90 H -0.08 -0.05 -0.10 -0.55 8.42 7.64 2rorA8 LYS 90 HA -0.21 0.21 0.79 -0.75 4.32 4.35 2rorA8 LYS 90 HB2 -0.11 0.03 -0.02 -0.04 1.87 1.73 2rorA8 LYS 90 HB3 -0.11 -0.10 0.03 -0.04 1.79 1.57 2rorA8 LYS 90 HG2 -0.17 -0.02 -0.07 -0.04 1.46 1.16 2rorA8 LYS 90 HG3 -0.81 0.05 -0.18 -0.04 1.46 0.47 2rorA8 LYS 90 HD2 -0.79 0.05 0.03 -0.04 1.69 0.94 2rorA8 LYS 90 HD3 -0.39 0.01 0.13 -0.04 1.68 1.39 2rorA8 LYS 90 HE2 0.16 -0.02 -0.04 -0.04 2.99 3.05 2rorA8 LYS 90 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 2rorA8 ALA 91 H -0.53 0.25 0.20 -0.55 8.40 7.77 2rorA8 ALA 91 HA -0.27 0.04 0.69 -0.75 4.34 4.05 2rorA8 ALA 91 HB3 -0.13 0.04 -0.14 -0.04 1.41 1.15 2rorA8 PHE 92 H 0.06 0.48 0.29 -0.55 8.34 8.62 2rorA8 PHE 92 HA -0.10 0.17 0.82 -0.75 4.62 4.76 2rorA8 PHE 92 HB2 0.02 0.06 0.02 -0.04 3.15 3.21 2rorA8 PHE 92 HB3 -0.08 -0.19 0.16 -0.04 3.06 2.90 2rorA8 PHE 92 HD2 -0.17 0.10 -0.12 -0.04 7.28 7.05 2rorA8 PHE 92 HE2 -0.38 -0.04 -0.10 -0.04 7.38 6.83 2rorA8 PHE 92 HZ -0.32 0.02 -0.07 -0.04 7.32 6.92 2rorA8 ARG 93 H 0.15 0.08 0.22 -0.55 8.46 8.37 2rorA8 ARG 93 HA 0.16 0.25 0.95 -0.75 4.34 4.94 2rorA8 ARG 93 HB2 0.08 0.08 0.12 -0.04 1.90 2.15 2rorA8 ARG 93 HB3 0.05 0.06 0.07 -0.04 1.80 1.93 2rorA8 ARG 93 HG2 0.07 -0.17 0.13 -0.04 1.67 1.66 2rorA8 ARG 93 HG3 0.04 0.12 0.03 -0.04 1.67 1.82 2rorA8 ARG 93 HD2 0.01 0.08 0.00 -0.04 3.22 3.27 2rorA8 ARG 93 HD3 0.03 -0.10 0.12 -0.04 3.22 3.23 2rorA8 GLY 94 H 0.11 0.02 0.16 -0.55 8.43 8.17 2rorA8 GLY 94 HA2 -0.08 0.27 0.70 -0.51 4.01 4.39 2rorA8 GLY 94 HA3 -0.05 0.03 0.32 -0.51 4.01 3.80 2rorA8 LEU 95 H -0.90 0.27 0.09 -0.55 8.37 7.29 2rorA8 LEU 95 HA -0.55 0.09 0.31 -0.75 4.35 3.45 2rorA8 LEU 95 HB2 -0.68 0.06 0.05 -0.04 1.64 1.02 2rorA8 LEU 95 HB3 -0.43 -0.01 0.09 -0.04 1.64 1.25 2rorA8 LEU 95 HG -0.12 -0.00 -0.25 -0.04 1.64 1.22 2rorA8 LEU 95 HD13 -0.20 0.01 -0.03 -0.04 0.93 0.67 2rorA8 LEU 95 HD23 -0.85 0.02 -0.03 -0.04 0.89 -0.01 2rorA8 THR 96 H -0.17 0.07 -0.25 -0.55 8.28 7.38 2rorA8 THR 96 HA 0.15 0.13 0.37 -0.75 4.39 4.29 2rorA8 THR 96 HB 0.01 -0.09 0.09 -0.04 4.32 4.28 2rorA8 THR 96 HG23 0.12 0.03 -0.05 -0.04 1.22 1.27 2rorA8 GLU 97 H -0.05 0.08 -0.10 -0.55 8.60 7.98 2rorA8 GLU 97 HA 0.02 0.09 0.31 -0.75 4.29 3.96 2rorA8 GLU 97 HB2 0.01 -0.05 0.14 -0.04 2.09 2.14 2rorA8 GLU 97 HB3 0.04 0.10 0.01 -0.04 1.99 2.09 2rorA8 GLU 97 HG2 0.02 -0.08 0.08 -0.04 2.34 2.31 2rorA8 GLU 97 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 2rorA8 LEU 98 H -0.32 0.39 -0.29 -0.55 8.37 7.60 2rorA8 LEU 98 HA -2.06 0.03 0.29 -0.75 4.35 1.86 2rorA8 LEU 98 HB2 -0.64 0.01 0.01 -0.04 1.64 0.98 2rorA8 LEU 98 HB3 -0.47 0.17 0.03 -0.04 1.64 1.33 2rorA8 LEU 98 HG -1.70 -0.01 -0.05 -0.04 1.64 -0.17 2rorA8 LEU 98 HD13 0.05 -0.01 -0.24 -0.04 0.93 0.69 2rorA8 LEU 98 HD23 -0.15 0.01 -0.22 -0.04 0.89 0.49 2rorA8 VAL 99 H -0.29 0.45 -0.31 -0.55 8.24 7.55 2rorA8 VAL 99 HA -0.29 0.05 0.59 -0.75 4.13 3.73 2rorA8 VAL 99 HB -0.32 0.09 0.16 -0.04 2.12 2.00 2rorA8 VAL 99 HG13 -0.84 -0.02 -0.11 -0.04 0.97 -0.04 2rorA8 VAL 99 HG23 -0.76 0.03 -0.03 -0.04 0.95 0.15 2rorA8 GLU 100 H -0.02 0.70 0.11 -0.55 8.60 8.83 2rorA8 GLU 100 HA 0.06 0.06 0.38 -0.75 4.29 4.02 2rorA8 GLU 100 HB2 0.08 -0.04 0.02 -0.04 2.09 2.11 2rorA8 GLU 100 HB3 0.10 -0.00 0.07 -0.04 1.99 2.11 2rorA8 GLU 100 HG2 0.29 -0.02 0.00 -0.04 2.34 2.57 2rorA8 GLU 100 HG3 0.17 -0.09 -0.06 -0.04 2.34 2.32 2rorA8 PHE 101 H -0.03 0.13 -0.99 -0.55 8.34 6.90 2rorA8 PHE 101 HA -0.03 0.14 0.74 -0.75 4.62 4.71 2rorA8 PHE 101 HB2 -0.00 0.04 -0.05 -0.04 3.15 3.10 2rorA8 PHE 101 HB3 -0.21 0.05 0.07 -0.04 3.06 2.93 2rorA8 PHE 101 HD2 0.05 0.01 -0.06 -0.04 7.28 7.23 2rorA8 PHE 101 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.26 2rorA8 PHE 101 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 2rorA8 TYR 102 H -0.12 0.39 0.07 -0.55 8.29 8.08 2rorA8 TYR 102 HA -0.17 0.12 0.44 -0.75 4.56 4.20 2rorA8 TYR 102 HB2 -0.29 0.09 0.26 -0.04 3.06 3.08 2rorA8 TYR 102 HB3 -0.26 -0.10 0.02 -0.04 2.98 2.60 2rorA8 TYR 102 HD2 -0.16 0.15 0.05 -0.04 7.15 7.14 2rorA8 TYR 102 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.66 2rorA8 GLN 103 H -0.14 0.34 -0.27 -0.55 8.47 7.85 2rorA8 GLN 103 HA -0.19 0.03 0.26 -0.75 4.36 3.71 2rorA8 GLN 103 HB2 -0.07 0.03 -0.14 -0.04 2.15 1.93 2rorA8 GLN 103 HB3 -0.08 0.08 0.03 -0.04 2.02 2.02 2rorA8 GLN 103 HG2 -0.33 0.02 -0.02 -0.04 2.40 2.03 2rorA8 GLN 103 HG3 -0.23 0.23 0.06 -0.04 2.39 2.40 2rorA8 GLN 103 HE21 0.19 0.02 -0.17 -0.04 6.97 6.97 2rorA8 GLN 103 HE22 0.31 -0.09 -0.07 -0.04 7.69 7.81 2rorA8 GLN 104 H -0.20 0.39 -0.96 -0.55 8.47 7.16 2rorA8 GLN 104 HA -0.13 0.13 0.81 -0.75 4.36 4.42 2rorA8 GLN 104 HB2 -0.31 0.17 0.12 -0.04 2.15 2.09 2rorA8 GLN 104 HB3 -0.23 -0.09 -0.03 -0.04 2.02 1.64 2rorA8 GLN 104 HG2 -0.08 -0.04 0.01 -0.04 2.40 2.25 2rorA8 GLN 104 HG3 -0.08 0.00 -0.18 -0.04 2.39 2.10 2rorA8 GLN 104 HE21 -0.04 0.14 0.05 -0.04 6.97 7.08 2rorA8 GLN 104 HE22 0.04 -0.09 0.04 -0.04 7.69 7.64 2rorA8 ASN 105 H -0.32 0.28 0.12 -0.55 8.53 8.07 2rorA8 ASN 105 HA -0.16 0.10 0.89 -0.75 4.76 4.83 2rorA8 ASN 105 HB2 -0.08 -0.03 -0.07 -0.04 2.88 2.65 2rorA8 ASN 105 HB3 -0.28 -0.00 -0.01 -0.04 2.79 2.45 2rorA8 ASN 105 HD21 -0.21 -0.12 -0.44 -0.04 7.03 6.22 2rorA8 ASN 105 HD22 -0.03 -0.04 -0.06 -0.04 7.74 7.57 2rorA8 SER 106 H -0.08 0.18 0.06 -0.55 8.46 8.07 2rorA8 SER 106 HA -0.10 0.07 0.18 -0.75 4.49 3.88 2rorA8 SER 106 HB2 -0.09 0.12 -0.01 -0.04 3.95 3.93 2rorA8 SER 106 HB3 -0.07 -0.03 -0.01 -0.04 3.93 3.78 2rorA8 LEU 107 H -0.13 0.37 0.02 -0.55 8.37 8.08 2rorA8 LEU 107 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 2rorA8 LEU 107 HB2 -0.09 0.16 0.09 -0.04 1.64 1.76 2rorA8 LEU 107 HB3 0.11 -0.10 0.16 -0.04 1.64 1.77 2rorA8 LEU 107 HG -0.61 -0.06 0.08 -0.04 1.64 1.00 2rorA8 LEU 107 HD13 -0.39 0.12 0.13 -0.04 0.93 0.75 2rorA8 LEU 107 HD23 -0.18 -0.01 -0.02 -0.04 0.89 0.65 2rorA8 LYS 108 H -0.06 -0.12 -0.89 -0.55 8.42 6.80 2rorA8 LYS 108 HA 0.02 0.50 0.40 -0.75 4.32 4.48 2rorA8 LYS 108 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 2rorA8 LYS 108 HB3 -0.06 -0.13 -0.00 -0.04 1.79 1.57 2rorA8 LYS 108 HG2 -0.04 -0.07 -0.18 -0.04 1.46 1.12 2rorA8 LYS 108 HG3 -0.02 0.03 -0.50 -0.04 1.46 0.93 2rorA8 LYS 108 HD2 -0.04 0.04 -0.04 -0.04 1.69 1.61 2rorA8 LYS 108 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 2rorA8 LYS 108 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 2rorA8 LYS 108 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.93 2rorA8 ASP 109 H -0.02 0.41 -0.49 -0.55 8.40 7.76 2rorA8 ASP 109 HA -0.02 0.08 0.40 -0.75 4.63 4.34 2rorA8 ASP 109 HB2 -0.02 0.03 0.03 -0.04 2.71 2.71 2rorA8 ASP 109 HB3 -0.01 -0.07 -0.01 -0.04 2.70 2.57 2rorA8 CYS 110 H -0.09 0.09 -0.13 -0.55 8.50 7.83 2rorA8 CYS 110 HA -0.09 0.14 0.72 -0.75 4.58 4.59 2rorA8 CYS 110 HB2 -0.62 -0.01 0.10 -0.04 2.97 2.41 2rorA8 CYS 110 HB3 -0.37 -0.05 -0.00 -0.04 2.97 2.51 2rorA8 PHE 111 H -0.17 0.43 0.18 -0.55 8.34 8.23 2rorA8 PHE 111 HA 0.02 0.07 0.81 -0.75 4.62 4.77 2rorA8 PHE 111 HB2 -0.02 0.13 0.18 -0.04 3.15 3.40 2rorA8 PHE 111 HB3 0.00 -0.18 0.08 -0.04 3.06 2.92 2rorA8 PHE 111 HD2 -0.03 0.04 0.00 -0.04 7.28 7.26 2rorA8 PHE 111 HE2 0.02 0.02 -0.00 -0.04 7.38 7.37 2rorA8 PHE 111 HZ 0.08 0.01 0.02 -0.04 7.32 7.40 2rorA8 LYS 112 H 0.16 0.14 0.13 -0.55 8.42 8.30 2rorA8 LYS 112 HA 0.07 0.25 0.40 -0.75 4.32 4.28 2rorA8 LYS 112 HB2 0.05 0.02 0.06 -0.04 1.87 1.95 2rorA8 LYS 112 HB3 0.06 0.06 0.05 -0.04 1.79 1.91 2rorA8 LYS 112 HG2 0.07 -0.04 -0.14 -0.04 1.46 1.31 2rorA8 LYS 112 HG3 0.05 0.00 -0.05 -0.04 1.46 1.41 2rorA8 LYS 112 HD2 0.10 0.05 0.12 -0.04 1.69 1.92 2rorA8 LYS 112 HD3 0.07 -0.04 0.05 -0.04 1.68 1.72 2rorA8 LYS 112 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2rorA8 LYS 112 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 2rorA8 SER 113 H 0.12 -0.07 -0.29 -0.55 8.46 7.67 2rorA8 SER 113 HA 0.06 0.14 0.49 -0.75 4.49 4.43 2rorA8 SER 113 HB2 0.01 -0.08 0.06 -0.04 3.95 3.90 2rorA8 SER 113 HB3 0.03 0.05 -0.03 -0.04 3.93 3.94 2rorA8 LEU 114 H 0.11 -0.01 -0.19 -0.55 8.37 7.75 2rorA8 LEU 114 HA 0.17 0.11 0.54 -0.75 4.35 4.42 2rorA8 LEU 114 HB2 0.10 -0.03 0.08 -0.04 1.64 1.74 2rorA8 LEU 114 HB3 -0.05 0.03 -0.04 -0.04 1.64 1.54 2rorA8 LEU 114 HG 0.07 0.00 -0.09 -0.04 1.64 1.58 2rorA8 LEU 114 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2rorA8 LEU 114 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 2rorA8 ASP 115 H -0.10 0.22 0.08 -0.55 8.40 8.05 2rorA8 ASP 115 HA -0.07 0.17 0.71 -0.75 4.63 4.69 2rorA8 ASP 115 HB2 0.09 0.02 0.06 -0.04 2.71 2.84 2rorA8 ASP 115 HB3 -0.04 -0.02 0.17 -0.04 2.70 2.77 2rorA8 THR 116 H -0.37 0.11 -0.36 -0.55 8.28 7.12 2rorA8 THR 116 HA -0.26 0.20 0.74 -0.75 4.39 4.32 2rorA8 THR 116 HB -0.75 0.01 -0.18 -0.04 4.32 3.36 2rorA8 THR 116 HG23 -0.65 -0.00 -0.19 -0.04 1.22 0.34 2rorA8 THR 117 H -0.20 0.23 0.07 -0.55 8.28 7.83 2rorA8 THR 117 HA -0.22 0.09 0.82 -0.75 4.39 4.31 2rorA8 THR 117 HB -0.14 0.09 -0.32 -0.04 4.32 3.91 2rorA8 THR 117 HG23 -0.14 0.00 -0.16 -0.04 1.22 0.89 2rorA8 LEU 118 H -0.30 0.08 -0.14 -0.55 8.37 7.46 2rorA8 LEU 118 HA -0.28 0.08 0.30 -0.75 4.35 3.70 2rorA8 LEU 118 HB2 -0.63 -0.04 0.05 -0.04 1.64 0.98 2rorA8 LEU 118 HB3 -1.64 0.03 -0.18 -0.04 1.64 -0.18 2rorA8 LEU 118 HG -1.31 0.01 -0.12 -0.04 1.64 0.18 2rorA8 LEU 118 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.36 2rorA8 LEU 118 HD23 -0.92 -0.01 -0.01 -0.04 0.89 -0.09 2rorA8 GLN 119 H -0.16 0.43 0.32 -0.55 8.47 8.51 2rorA8 GLN 119 HA -0.33 0.09 0.67 -0.75 4.36 4.04 2rorA8 GLN 119 HB2 -1.05 0.06 0.12 -0.04 2.15 1.24 2rorA8 GLN 119 HB3 -1.22 -0.06 0.06 -0.04 2.02 0.77 2rorA8 GLN 119 HG2 -0.26 0.20 0.24 -0.04 2.40 2.53 2rorA8 GLN 119 HG3 -0.29 0.01 0.20 -0.04 2.39 2.27 2rorA8 GLN 119 HE21 -0.17 -0.03 0.06 -0.04 6.97 6.80 2rorA8 GLN 119 HE22 -0.14 -0.06 0.02 -0.04 7.69 7.47 2rorA8 PHE 120 H -0.04 0.46 0.13 -0.55 8.34 8.34 2rorA8 PHE 120 HA 0.18 0.13 0.71 -0.75 4.62 4.89 2rorA8 PHE 120 HB2 0.03 0.01 -0.06 -0.04 3.15 3.09 2rorA8 PHE 120 HB3 0.03 -0.01 0.02 -0.04 3.06 3.07 2rorA8 PHE 120 HD2 0.05 0.07 -0.17 -0.04 7.28 7.19 2rorA8 PHE 120 HE2 0.03 0.02 -0.14 -0.04 7.38 7.25 2rorA8 PHE 120 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 2rorA8 PRO 121 HA -1.93 0.09 0.31 -0.51 4.44 2.40 2rorA8 PRO 121 HB2 0.13 -0.06 -0.03 -0.04 2.28 2.28 2rorA8 PRO 121 HB3 0.13 -0.03 -0.06 -0.04 2.02 2.02 2rorA8 PRO 121 HG2 0.09 -0.12 -0.33 -0.04 2.03 1.63 2rorA8 PRO 121 HG3 0.24 0.08 -0.11 -0.04 2.03 2.20 2rorA8 PRO 121 HD2 0.23 0.11 -0.17 -0.04 3.68 3.80 2rorA8 PRO 121 HD3 0.34 0.14 -0.02 -0.04 3.65 4.07 2rorA8 PHE 122 H 0.11 -0.05 0.27 -0.55 8.34 8.12 2rorA8 PHE 122 HA -0.04 0.13 0.58 -0.75 4.62 4.55 2rorA8 PHE 122 HB2 0.03 -0.00 0.19 -0.04 3.15 3.32 2rorA8 PHE 122 HB3 0.11 -0.28 0.39 -0.04 3.06 3.24 2rorA8 PHE 122 HD2 0.07 -0.01 0.05 -0.04 7.28 7.35 2rorA8 PHE 122 HE2 0.10 -0.02 0.01 -0.04 7.38 7.43 2rorA8 PHE 122 HZ 0.11 -0.04 0.02 -0.04 7.32 7.36 2rorA8 LYS 123 H 0.17 0.24 0.20 -0.55 8.42 8.47 2rorA8 LYS 123 HA -0.41 0.09 0.70 -0.75 4.32 3.94 2rorA8 LYS 123 HB2 0.07 0.08 0.36 -0.04 1.87 2.34 2rorA8 LYS 123 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.77 2rorA8 LYS 123 HG2 0.26 -0.07 0.01 -0.04 1.46 1.62 2rorA8 LYS 123 HG3 0.41 0.11 0.04 -0.04 1.46 1.98 2rorA8 LYS 123 HD2 0.18 0.06 -0.02 -0.04 1.69 1.87 2rorA8 LYS 123 HD3 0.06 -0.01 0.03 -0.04 1.68 1.72 2rorA8 LYS 123 HE2 0.22 -0.03 0.01 -0.04 2.99 3.15 2rorA8 LYS 123 HE3 0.09 -0.04 -0.01 -0.04 2.99 2.99 2rorA8 GLU 124 H 0.03 0.17 0.11 -0.55 8.60 8.36 2rorA8 GLU 124 HA -0.02 0.13 0.34 -0.75 4.29 3.99 2rorA8 GLU 124 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 2rorA8 GLU 124 HB3 -0.05 0.17 -0.20 -0.04 1.99 1.87 2rorA8 GLU 124 HG2 -0.01 -0.11 -0.13 -0.04 2.34 2.05 2rorA8 GLU 124 HG3 0.02 0.07 -0.34 -0.04 2.34 2.05 2rorA8 PRO 125 HA 0.21 -0.01 0.52 -0.51 4.44 4.66 2rorA8 PRO 125 HB2 0.20 0.10 0.02 -0.04 2.28 2.56 2rorA8 PRO 125 HB3 0.43 0.16 0.23 -0.04 2.02 2.80 2rorA8 PRO 125 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2rorA8 PRO 125 HG3 -0.11 0.07 0.07 -0.04 2.03 2.02 2rorA8 PRO 125 HD2 -0.05 0.10 0.22 -0.04 3.68 3.90 2rorA8 PRO 125 HD3 0.02 0.14 0.14 -0.04 3.65 3.90 2rorA8 GLU 126 H 0.16 0.10 0.22 -0.55 8.60 8.54 2rorA8 GLU 126 HA 0.06 0.17 0.77 -0.75 4.29 4.54 2rorA8 GLU 126 HB2 0.10 0.01 0.12 -0.04 2.09 2.29 2rorA8 GLU 126 HB3 0.10 0.00 0.10 -0.04 1.99 2.16 2rorA8 GLU 126 HG2 0.06 0.13 0.11 -0.04 2.34 2.60 2rorA8 GLU 126 HG3 0.05 -0.20 0.12 -0.04 2.34 2.27 2rorA8 LYS 127 H 0.04 0.16 0.10 -0.55 8.42 8.16 2rorA8 LYS 127 HA 0.05 0.24 0.87 -0.75 4.32 4.72 2rorA8 LYS 127 HB2 0.03 0.01 0.18 -0.04 1.87 2.04 2rorA8 LYS 127 HB3 0.03 0.06 -0.06 -0.04 1.79 1.78 2rorA8 LYS 127 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2rorA8 LYS 127 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 2rorA8 LYS 127 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 2rorA8 LYS 127 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2rorA8 LYS 127 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2rorA8 LYS 127 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 2rorA8 ARG 128 H 0.05 0.19 -0.21 -0.55 8.46 7.93 2rorA8 ARG 128 HA 0.03 0.07 0.44 -0.75 4.34 4.13 2rorA8 ARG 128 HB2 0.02 0.22 -0.19 -0.04 1.90 1.91 2rorA8 ARG 128 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.67 2rorA8 ARG 128 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2rorA8 ARG 128 HG3 0.02 -0.05 -0.20 -0.04 1.67 1.40 2rorA8 ARG 128 HD2 0.02 -0.03 0.12 -0.04 3.22 3.28 2rorA8 ARG 128 HD3 0.01 0.07 0.09 -0.04 3.22 3.36 2rorA8 THR 129 H 0.03 0.26 0.09 -0.55 8.28 8.11 2rorA8 THR 129 HA 0.04 0.12 0.91 -0.75 4.39 4.71 2rorA8 THR 129 HB 0.05 0.07 -0.09 -0.04 4.32 4.31 2rorA8 THR 129 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 2rorA8 ILE 130 H 0.03 0.18 0.02 -0.55 8.25 7.93 2rorA8 ILE 130 HA 0.02 0.27 0.87 -0.75 4.18 4.59 2rorA8 ILE 130 HB 0.01 0.00 -0.08 -0.04 1.89 1.78 2rorA8 ILE 130 HG12 0.01 -0.01 0.05 -0.04 1.49 1.49 2rorA8 ILE 130 HG13 0.01 -0.01 0.08 -0.04 1.21 1.25 2rorA8 ILE 130 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 2rorA8 ILE 130 HD13 0.01 0.01 0.00 -0.04 0.88 0.86 2rorA8 SER 131 H 0.03 0.15 -0.21 -0.55 8.46 7.89 2rorA8 SER 131 HA 0.03 0.07 0.67 -0.75 4.49 4.51 2rorA8 SER 131 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.89 2rorA8 SER 131 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 2rorA8 ARG 132 H 0.02 0.04 0.22 -0.55 8.46 8.19 2rorA8 ARG 132 HA 0.02 0.23 0.89 -0.75 4.34 4.73 2rorA8 ARG 132 HB2 0.01 0.00 0.05 -0.04 1.90 1.92 2rorA8 ARG 132 HB3 0.01 0.04 -0.13 -0.04 1.80 1.68 2rorA8 ARG 132 HG2 0.01 0.02 -0.01 -0.04 1.67 1.66 2rorA8 ARG 132 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 2rorA8 ARG 132 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2rorA8 ARG 132 HD3 0.02 -0.01 0.11 -0.04 3.22 3.29 2rorA8 SER 133 H 0.02 0.01 0.18 -0.55 8.46 8.12 2rorA8 SER 133 HA 0.02 0.07 0.56 -0.75 4.49 4.39 2rorA8 SER 133 HB2 0.01 0.08 -0.27 -0.04 3.95 3.73 2rorA8 SER 133 HB3 0.01 -0.01 0.02 -0.04 3.93 3.92 2rorA8 GLY 134 H 0.02 0.13 0.06 -0.55 8.43 8.09 2rorA8 GLY 134 HA2 0.02 0.18 0.78 -0.51 4.01 4.48 2rorA8 GLY 134 HA3 0.03 0.01 0.32 -0.51 4.01 3.85 2rorA8 PRO 135 HA 0.02 0.10 0.45 -0.51 4.44 4.50 2rorA8 PRO 135 HB2 0.04 0.07 0.09 -0.04 2.28 2.43 2rorA8 PRO 135 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2rorA8 PRO 135 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 2rorA8 PRO 135 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 2rorA8 PRO 135 HD2 0.03 0.04 0.17 -0.04 3.68 3.87 2rorA8 PRO 135 HD3 0.03 0.13 0.17 -0.04 3.65 3.94 2rorA8 SER 136 H 0.02 0.25 0.30 -0.55 8.46 8.47 2rorA8 SER 136 HA 0.01 0.10 0.69 -0.75 4.49 4.53 2rorA8 SER 136 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 2rorA8 SER 136 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 2rorA8 SER 137 H 0.01 0.29 0.23 -0.55 8.46 8.45 2rorA8 SER 137 HA 0.01 0.08 0.46 -0.75 4.49 4.29 2rorA8 SER 137 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 2rorA8 SER 137 HB3 0.02 0.15 -0.22 -0.04 3.93 3.84 2rorA8 GLY 138 H 0.01 0.13 0.06 -0.55 8.43 8.08 2rorA8 GLY 138 HA2 0.01 0.07 0.17 -0.51 4.01 3.74 2rorA8 GLY 138 HA3 0.00 0.26 0.74 -0.51 4.01 4.50