============================================================================= 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 17.731 -15.366 -4.194 -99.200 -91.000 TRP6 15 1.020 16.842 -17.509 -3.765 -99.200 -91.000 TRP 16 1.040 16.679 -9.817 -10.103 -99.200 -91.000 TRP6 16 1.020 17.202 -7.574 -9.593 -99.200 -91.000 HIS 26 0.900 -2.867 -3.652 -5.482 -99.200 -91.000 TRP 28 1.040 -2.218 1.745 -3.485 -99.200 -91.000 TRP6 28 1.020 -2.318 -0.288 -2.293 -99.200 -91.000 TYR 29 0.840 5.903 -3.357 -3.519 -99.200 -91.000 PHE 50 1.000 -2.443 5.948 -0.546 -99.200 -91.000 PHE 62 1.000 0.919 -6.595 2.908 -99.200 -91.000 TYR 68 0.840 -3.306 15.371 8.902 -99.200 -91.000 HIS 74 0.900 4.954 5.801 10.064 -99.200 -91.000 TYR 84 0.840 -5.621 -8.073 3.095 -99.200 -91.000 PHE 92 1.000 -11.700 -1.919 5.210 -99.200 -91.000 PHE 101 1.000 -14.899 2.156 3.048 -99.200 -91.000 TYR 102 0.840 -9.022 3.388 6.155 -99.200 -91.000 PHE 111 1.000 -6.279 4.561 13.156 -99.200 -91.000 PHE 120 1.000 -2.403 13.994 -3.403 -99.200 -91.000 PHE 122 1.000 6.584 4.452 -4.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rorA6 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.61 2rorA6 GLY 1 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.66 2rorA6 SER 2 H 0.00 0.19 0.17 -0.55 8.46 8.27 2rorA6 SER 2 HA 0.00 0.14 0.60 -0.75 4.49 4.48 2rorA6 SER 2 HB2 0.00 -0.06 -0.11 -0.04 3.95 3.73 2rorA6 SER 2 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2rorA6 SER 3 H 0.00 0.26 0.22 -0.55 8.46 8.40 2rorA6 SER 3 HA 0.00 0.11 0.63 -0.75 4.49 4.48 2rorA6 SER 3 HB2 0.00 0.02 -0.28 -0.04 3.95 3.65 2rorA6 SER 3 HB3 0.00 0.06 -0.02 -0.04 3.93 3.92 2rorA6 GLY 4 H 0.00 0.13 0.13 -0.55 8.43 8.15 2rorA6 GLY 4 HA2 0.00 0.21 0.86 -0.51 4.01 4.58 2rorA6 GLY 4 HA3 0.00 0.00 0.37 -0.51 4.01 3.88 2rorA6 SER 5 H 0.00 0.26 0.23 -0.55 8.46 8.41 2rorA6 SER 5 HA 0.00 0.11 0.54 -0.75 4.49 4.39 2rorA6 SER 5 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 2rorA6 SER 5 HB3 0.00 0.13 -0.19 -0.04 3.93 3.84 2rorA6 SER 6 H 0.00 0.27 0.23 -0.55 8.46 8.41 2rorA6 SER 6 HA 0.00 0.12 0.74 -0.75 4.49 4.59 2rorA6 SER 6 HB2 0.00 -0.02 0.13 -0.04 3.95 4.02 2rorA6 SER 6 HB3 0.00 0.02 -0.17 -0.04 3.93 3.74 2rorA6 GLY 7 H 0.00 0.08 0.12 -0.55 8.43 8.08 2rorA6 GLY 7 HA2 0.00 0.23 0.82 -0.51 4.01 4.55 2rorA6 GLY 7 HA3 0.00 -0.01 0.38 -0.51 4.01 3.86 2rorA6 LYS 8 H 0.00 0.22 0.15 -0.55 8.42 8.24 2rorA6 LYS 8 HA 0.00 0.01 0.48 -0.75 4.32 4.06 2rorA6 LYS 8 HB2 0.00 0.14 -0.34 -0.04 1.87 1.62 2rorA6 LYS 8 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 2rorA6 LYS 8 HG2 0.00 -0.01 0.01 -0.04 1.46 1.41 2rorA6 LYS 8 HG3 0.00 0.01 0.13 -0.04 1.46 1.56 2rorA6 LYS 8 HD2 0.00 0.07 0.19 -0.04 1.69 1.90 2rorA6 LYS 8 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 2rorA6 LYS 8 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 2rorA6 LYS 8 HE3 -0.00 -0.00 0.04 -0.04 2.99 2.98 2rorA6 ALA 9 H 0.00 0.12 0.15 -0.55 8.40 8.12 2rorA6 ALA 9 HA 0.01 0.23 0.91 -0.75 4.34 4.73 2rorA6 ALA 9 HB3 0.00 -0.00 0.06 -0.04 1.41 1.44 2rorA6 GLU 10 H 0.01 0.24 0.18 -0.55 8.60 8.48 2rorA6 GLU 10 HA 0.00 0.10 0.69 -0.75 4.29 4.33 2rorA6 GLU 10 HB2 0.01 0.09 -0.18 -0.04 2.09 1.96 2rorA6 GLU 10 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2rorA6 GLU 10 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.21 2rorA6 GLU 10 HG3 0.01 0.09 -0.15 -0.04 2.34 2.25 2rorA6 ALA 11 H 0.00 0.21 0.18 -0.55 8.40 8.24 2rorA6 ALA 11 HA 0.01 0.22 0.93 -0.75 4.34 4.74 2rorA6 ALA 11 HB3 0.00 0.00 -0.03 -0.04 1.41 1.35 2rorA6 GLU 12 H 0.01 0.24 0.13 -0.55 8.60 8.43 2rorA6 GLU 12 HA -0.02 0.08 0.73 -0.75 4.29 4.33 2rorA6 GLU 12 HB2 0.01 -0.02 0.02 -0.04 2.09 2.06 2rorA6 GLU 12 HB3 -0.01 0.07 0.00 -0.04 1.99 2.01 2rorA6 GLU 12 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 2rorA6 GLU 12 HG3 0.01 0.02 -0.69 -0.04 2.34 1.63 2rorA6 GLN 13 H -0.04 0.13 0.13 -0.55 8.47 8.15 2rorA6 GLN 13 HA 0.01 0.22 0.86 -0.75 4.36 4.70 2rorA6 GLN 13 HB2 0.15 0.01 0.09 -0.04 2.15 2.36 2rorA6 GLN 13 HB3 0.03 -0.01 0.00 -0.04 2.02 2.00 2rorA6 GLN 13 HG2 -0.03 -0.00 -0.35 -0.04 2.40 1.97 2rorA6 GLN 13 HG3 -0.05 0.03 -0.07 -0.04 2.39 2.26 2rorA6 GLN 13 HE21 -0.10 0.00 0.00 -0.04 6.97 6.83 2rorA6 GLN 13 HE22 -0.07 0.04 0.05 -0.04 7.69 7.67 2rorA6 ASN 14 H 0.05 0.24 0.14 -0.55 8.53 8.42 2rorA6 ASN 14 HA -0.57 0.10 0.73 -0.75 4.76 4.27 2rorA6 ASN 14 HB2 -0.14 0.02 0.06 -0.04 2.88 2.78 2rorA6 ASN 14 HB3 -1.48 -0.03 0.06 -0.04 2.79 1.30 2rorA6 ASN 14 HD21 0.05 -0.02 -0.08 -0.04 7.03 6.94 2rorA6 ASN 14 HD22 0.06 0.07 -0.17 -0.04 7.74 7.65 2rorA6 TRP 15 H -0.32 0.18 0.04 -0.55 7.97 7.33 2rorA6 TRP 15 HA -0.08 0.24 0.80 -0.75 4.62 4.82 2rorA6 TRP 15 HB2 -0.13 -0.02 0.04 -0.04 3.23 3.08 2rorA6 TRP 15 HB3 -0.04 0.03 0.22 -0.04 3.23 3.39 2rorA6 TRP 15 HD1 -0.14 -0.19 -0.57 -0.04 7.22 6.28 2rorA6 TRP 15 HE1 -0.05 -0.02 -0.03 -0.04 10.20 10.05 2rorA6 TRP 15 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.57 2rorA6 TRP 15 HZ2 -0.02 -0.00 -0.00 -0.04 7.44 7.37 2rorA6 TRP 15 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.10 2rorA6 TRP 15 HH2 -0.01 0.00 0.00 -0.04 7.19 7.15 2rorA6 TRP 16 H -0.25 0.15 -0.13 -0.55 7.97 7.19 2rorA6 TRP 16 HA 0.09 0.18 0.81 -0.75 4.62 4.94 2rorA6 TRP 16 HB2 0.04 0.03 0.08 -0.04 3.23 3.33 2rorA6 TRP 16 HB3 0.07 0.02 0.05 -0.04 3.23 3.33 2rorA6 TRP 16 HD1 0.00 0.04 0.06 -0.04 7.22 7.29 2rorA6 TRP 16 HE1 0.01 0.05 -0.01 -0.04 10.20 10.21 2rorA6 TRP 16 HE3 0.05 0.01 0.01 -0.04 7.59 7.63 2rorA6 TRP 16 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.44 2rorA6 TRP 16 HZ3 0.04 0.02 0.01 -0.04 7.13 7.16 2rorA6 TRP 16 HH2 0.04 0.02 -0.00 -0.04 7.19 7.21 2rorA6 GLU 17 H 0.20 0.31 -0.05 -0.55 8.60 8.51 2rorA6 GLU 17 HA 0.10 0.18 0.90 -0.75 4.29 4.71 2rorA6 GLU 17 HB2 0.06 0.03 0.10 -0.04 2.09 2.23 2rorA6 GLU 17 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 2rorA6 GLU 17 HG2 -0.06 0.02 -0.09 -0.04 2.34 2.17 2rorA6 GLU 17 HG3 0.06 0.06 -0.38 -0.04 2.34 2.05 2rorA6 GLY 18 H 0.05 0.15 -0.10 -0.55 8.43 7.98 2rorA6 GLY 18 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 2rorA6 GLY 18 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2rorA6 PRO 19 HA 0.06 0.11 0.44 -0.51 4.44 4.54 2rorA6 PRO 19 HB2 0.05 0.14 -0.03 -0.04 2.28 2.40 2rorA6 PRO 19 HB3 0.10 -0.02 0.06 -0.04 2.02 2.12 2rorA6 PRO 19 HG2 0.05 0.05 -0.00 -0.04 2.03 2.09 2rorA6 PRO 19 HG3 0.12 -0.03 0.01 -0.04 2.03 2.09 2rorA6 PRO 19 HD2 0.06 0.06 0.07 -0.04 3.68 3.82 2rorA6 PRO 19 HD3 0.12 -0.08 -0.24 -0.04 3.65 3.42 2rorA6 PRO 20 HA 0.01 0.08 0.39 -0.51 4.44 4.40 2rorA6 PRO 20 HB2 0.02 -0.02 0.13 -0.04 2.28 2.36 2rorA6 PRO 20 HB3 0.02 0.03 0.15 -0.04 2.02 2.17 2rorA6 PRO 20 HG2 0.03 0.07 0.01 -0.04 2.03 2.11 2rorA6 PRO 20 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2rorA6 PRO 20 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 2rorA6 PRO 20 HD3 0.04 0.18 0.22 -0.04 3.65 4.05 2rorA6 GLN 21 H -0.01 0.06 0.13 -0.55 8.47 8.10 2rorA6 GLN 21 HA -0.05 0.01 0.35 -0.75 4.36 3.91 2rorA6 GLN 21 HB2 -0.02 0.02 0.14 -0.04 2.15 2.24 2rorA6 GLN 21 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.01 2rorA6 GLN 21 HG2 -0.06 -0.03 -0.21 -0.04 2.40 2.06 2rorA6 GLN 21 HG3 -0.08 0.02 0.03 -0.04 2.39 2.31 2rorA6 GLN 21 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.76 2rorA6 GLN 21 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.57 2rorA6 ASP 22 H -0.10 0.15 0.19 -0.55 8.40 8.10 2rorA6 ASP 22 HA -0.04 0.16 0.80 -0.75 4.63 4.79 2rorA6 ASP 22 HB2 -0.05 0.27 -0.09 -0.04 2.71 2.80 2rorA6 ASP 22 HB3 -0.13 -0.01 0.06 -0.04 2.70 2.58 2rorA6 LEU 23 H -0.06 0.24 0.13 -0.55 8.37 8.13 2rorA6 LEU 23 HA 0.03 0.01 0.33 -0.75 4.35 3.97 2rorA6 LEU 23 HB2 -0.06 -0.02 0.11 -0.04 1.64 1.63 2rorA6 LEU 23 HB3 0.11 0.11 0.05 -0.04 1.64 1.87 2rorA6 LEU 23 HG 0.13 -0.01 0.09 -0.04 1.64 1.80 2rorA6 LEU 23 HD13 0.30 0.02 0.01 -0.04 0.93 1.22 2rorA6 LEU 23 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.85 2rorA6 SER 24 H -0.56 -0.07 -0.81 -0.55 8.46 6.47 2rorA6 SER 24 HA -0.37 0.02 0.23 -0.75 4.49 3.62 2rorA6 SER 24 HB2 -0.39 -0.06 0.02 -0.04 3.95 3.48 2rorA6 SER 24 HB3 -0.23 -0.01 0.02 -0.04 3.93 3.67 2rorA6 VAL 25 H -0.24 0.49 -0.14 -0.55 8.24 7.79 2rorA6 VAL 25 HA -0.18 -0.01 0.31 -0.75 4.13 3.49 2rorA6 VAL 25 HB -0.30 -0.03 -0.01 -0.04 2.12 1.74 2rorA6 VAL 25 HG13 -0.17 -0.01 0.07 -0.04 0.97 0.83 2rorA6 VAL 25 HG23 -0.59 -0.03 -0.09 -0.04 0.95 0.20 2rorA6 HIS 26 H -0.46 0.36 -0.25 -0.55 8.41 7.52 2rorA6 HIS 26 HA -0.42 -0.05 0.45 -0.75 4.63 3.86 2rorA6 HIS 26 HB2 -0.99 0.30 0.16 -0.04 3.26 2.69 2rorA6 HIS 26 HB3 -1.89 -0.15 0.13 -0.04 3.20 1.25 2rorA6 HIS 26 HD2 -0.36 0.03 0.03 -0.04 6.97 6.62 2rorA6 HIS 26 HE1 -0.17 -0.07 -0.02 -0.04 7.75 7.46 2rorA6 LEU 27 H -0.26 0.09 0.20 -0.55 8.37 7.85 2rorA6 LEU 27 HA -0.01 0.16 0.43 -0.75 4.35 4.17 2rorA6 LEU 27 HB2 0.08 -0.07 0.17 -0.04 1.64 1.77 2rorA6 LEU 27 HB3 0.14 0.01 0.17 -0.04 1.64 1.91 2rorA6 LEU 27 HG 0.01 -0.01 0.10 -0.04 1.64 1.69 2rorA6 LEU 27 HD13 0.09 0.05 0.01 -0.04 0.93 1.05 2rorA6 LEU 27 HD23 0.04 0.01 0.10 -0.04 0.89 1.00 2rorA6 TRP 28 H -0.70 0.03 -0.71 -0.55 7.97 6.05 2rorA6 TRP 28 HA 0.14 0.06 1.02 -0.75 4.62 5.09 2rorA6 TRP 28 HB2 -0.07 -0.03 0.00 -0.04 3.23 3.09 2rorA6 TRP 28 HB3 -0.21 -0.12 0.05 -0.04 3.23 2.91 2rorA6 TRP 28 HD1 0.11 0.07 -0.12 -0.04 7.22 7.24 2rorA6 TRP 28 HE1 0.14 0.06 -0.06 -0.04 10.20 10.30 2rorA6 TRP 28 HE3 0.03 -0.01 -0.18 -0.04 7.59 7.39 2rorA6 TRP 28 HZ2 -0.22 0.02 -0.01 -0.04 7.44 7.20 2rorA6 TRP 28 HZ3 -0.20 -0.01 -0.04 -0.04 7.13 6.84 2rorA6 TRP 28 HH2 -0.45 -0.12 -0.20 -0.04 7.19 6.38 2rorA6 TYR 29 H 0.10 0.25 0.22 -0.55 8.29 8.30 2rorA6 TYR 29 HA 0.13 0.13 0.72 -0.75 4.56 4.79 2rorA6 TYR 29 HB2 -0.07 0.22 -0.34 -0.04 3.06 2.83 2rorA6 TYR 29 HB3 -0.17 0.03 -0.07 -0.04 2.98 2.72 2rorA6 TYR 29 HD2 -0.01 0.07 -0.02 -0.04 7.15 7.15 2rorA6 TYR 29 HE2 0.07 0.03 -0.05 -0.04 6.85 6.86 2rorA6 ALA 30 H -0.46 0.23 0.18 -0.55 8.40 7.80 2rorA6 ALA 30 HA -0.52 0.02 0.70 -0.75 4.34 3.78 2rorA6 ALA 30 HB3 -0.07 -0.09 -0.23 -0.04 1.41 0.97 2rorA6 GLY 31 H -0.49 0.11 0.09 -0.55 8.43 7.59 2rorA6 GLY 31 HA2 -0.17 0.09 0.42 -0.51 4.01 3.84 2rorA6 GLY 31 HA3 -0.14 0.04 0.44 -0.51 4.01 3.83 2rorA6 PRO 32 HA -0.02 0.20 0.37 -0.51 4.44 4.48 2rorA6 PRO 32 HB2 -0.03 -0.00 0.02 -0.04 2.28 2.23 2rorA6 PRO 32 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 2rorA6 PRO 32 HG2 -0.02 0.01 -0.04 -0.04 2.03 1.94 2rorA6 PRO 32 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2rorA6 PRO 32 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 2rorA6 PRO 32 HD3 0.01 0.14 0.18 -0.04 3.65 3.94 2rorA6 MET 33 H -0.05 -0.10 -0.95 -0.55 8.47 6.82 2rorA6 MET 33 HA -0.01 -0.07 0.25 -0.75 4.52 3.93 2rorA6 MET 33 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 2rorA6 MET 33 HB3 -0.04 0.04 -0.13 -0.04 2.03 1.86 2rorA6 MET 33 HG2 0.02 0.09 -0.44 -0.04 2.63 2.26 2rorA6 MET 33 HG3 0.02 -0.14 -0.12 -0.04 2.56 2.27 2rorA6 MET 33 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 2rorA6 GLU 34 H 0.00 0.01 0.12 -0.55 8.60 8.19 2rorA6 GLU 34 HA -0.00 0.26 0.56 -0.75 4.29 4.35 2rorA6 GLU 34 HB2 -0.01 -0.07 0.15 -0.04 2.09 2.12 2rorA6 GLU 34 HB3 -0.01 0.13 0.11 -0.04 1.99 2.17 2rorA6 GLU 34 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 2rorA6 GLU 34 HG3 0.00 -0.25 -0.19 -0.04 2.34 1.86 2rorA6 ARG 35 H -0.02 0.18 0.12 -0.55 8.46 8.19 2rorA6 ARG 35 HA 0.04 0.12 0.30 -0.75 4.34 4.05 2rorA6 ARG 35 HB2 -0.12 0.07 0.12 -0.04 1.90 1.93 2rorA6 ARG 35 HB3 -0.07 -0.10 0.16 -0.04 1.80 1.75 2rorA6 ARG 35 HG2 -0.46 0.01 -0.06 -0.04 1.67 1.11 2rorA6 ARG 35 HG3 -0.39 0.05 -0.02 -0.04 1.67 1.27 2rorA6 ARG 35 HD2 -0.05 -0.06 -0.11 -0.04 3.22 2.96 2rorA6 ARG 35 HD3 0.06 -0.06 -0.53 -0.04 3.22 2.65 2rorA6 ALA 36 H -0.00 0.13 -0.05 -0.55 8.40 7.92 2rorA6 ALA 36 HA 0.04 0.08 0.29 -0.75 4.34 4.00 2rorA6 ALA 36 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 2rorA6 GLY 37 H 0.02 -0.02 -0.69 -0.55 8.43 7.20 2rorA6 GLY 37 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2rorA6 GLY 37 HA3 0.03 -0.04 0.20 -0.51 4.01 3.69 2rorA6 ALA 38 H 0.07 0.55 -0.20 -0.55 8.40 8.27 2rorA6 ALA 38 HA 0.07 0.03 0.36 -0.75 4.34 4.04 2rorA6 ALA 38 HB3 0.11 0.00 -0.03 -0.04 1.41 1.45 2rorA6 GLU 39 H 0.13 0.39 -0.08 -0.55 8.60 8.49 2rorA6 GLU 39 HA 0.02 -0.01 0.16 -0.75 4.29 3.70 2rorA6 GLU 39 HB2 0.07 0.08 0.02 -0.04 2.09 2.21 2rorA6 GLU 39 HB3 0.05 -0.00 -0.08 -0.04 1.99 1.92 2rorA6 GLU 39 HG2 0.14 -0.01 -0.07 -0.04 2.34 2.36 2rorA6 GLU 39 HG3 0.21 0.05 -0.13 -0.04 2.34 2.43 2rorA6 SER 40 H 0.05 0.37 -0.43 -0.55 8.46 7.90 2rorA6 SER 40 HA 0.03 -0.02 0.29 -0.75 4.49 4.04 2rorA6 SER 40 HB2 0.04 0.21 0.08 -0.04 3.95 4.24 2rorA6 SER 40 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 2rorA6 ILE 41 H 0.06 0.40 -0.19 -0.55 8.25 7.97 2rorA6 ILE 41 HA 0.04 -0.01 0.40 -0.75 4.18 3.86 2rorA6 ILE 41 HB 0.10 0.11 0.19 -0.04 1.89 2.24 2rorA6 ILE 41 HG12 0.15 -0.02 0.07 -0.04 1.49 1.64 2rorA6 ILE 41 HG13 0.10 0.10 0.13 -0.04 1.21 1.50 2rorA6 ILE 41 HG23 0.11 0.00 -0.14 -0.04 0.93 0.87 2rorA6 ILE 41 HD13 0.25 -0.03 0.02 -0.04 0.88 1.08 2rorA6 LEU 42 H 0.05 0.27 -0.10 -0.55 8.37 8.04 2rorA6 LEU 42 HA 0.04 0.02 0.24 -0.75 4.35 3.90 2rorA6 LEU 42 HB2 0.02 0.03 -0.16 -0.04 1.64 1.49 2rorA6 LEU 42 HB3 0.05 -0.12 0.02 -0.04 1.64 1.55 2rorA6 LEU 42 HG 0.03 0.02 -0.33 -0.04 1.64 1.32 2rorA6 LEU 42 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.69 2rorA6 LEU 42 HD23 0.01 0.01 -0.40 -0.04 0.89 0.47 2rorA6 ALA 43 H 0.03 0.38 -0.90 -0.55 8.40 7.36 2rorA6 ALA 43 HA 0.02 -0.08 0.36 -0.75 4.34 3.89 2rorA6 ALA 43 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.37 2rorA6 ASN 44 H 0.01 0.61 0.21 -0.55 8.53 8.82 2rorA6 ASN 44 HA 0.00 -0.06 0.43 -0.75 4.76 4.38 2rorA6 ASN 44 HB2 -0.00 0.06 0.19 -0.04 2.88 3.08 2rorA6 ASN 44 HB3 -0.01 -0.08 0.04 -0.04 2.79 2.70 2rorA6 ASN 44 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2rorA6 ASN 44 HD22 0.01 -0.11 -0.01 -0.04 7.74 7.60 2rorA6 ARG 45 H 0.00 0.51 -0.16 -0.55 8.46 8.26 2rorA6 ARG 45 HA -0.03 -0.03 0.37 -0.75 4.34 3.90 2rorA6 ARG 45 HB2 0.01 0.05 -0.03 -0.04 1.90 1.89 2rorA6 ARG 45 HB3 0.01 -0.08 0.10 -0.04 1.80 1.80 2rorA6 ARG 45 HG2 -0.10 0.07 0.00 -0.04 1.67 1.61 2rorA6 ARG 45 HG3 -0.09 -0.04 0.05 -0.04 1.67 1.55 2rorA6 ARG 45 HD2 -0.05 -0.11 -0.04 -0.04 3.22 2.99 2rorA6 ARG 45 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.07 2rorA6 SER 46 H -0.02 0.03 0.11 -0.55 8.46 8.03 2rorA6 SER 46 HA 0.02 0.09 0.45 -0.75 4.49 4.29 2rorA6 SER 46 HB2 -0.10 -0.00 -0.01 -0.04 3.95 3.79 2rorA6 SER 46 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 2rorA6 ASP 47 H 0.11 0.07 0.16 -0.55 8.40 8.19 2rorA6 ASP 47 HA 0.11 0.10 0.51 -0.75 4.63 4.59 2rorA6 ASP 47 HB2 0.11 -0.03 0.03 -0.04 2.71 2.78 2rorA6 ASP 47 HB3 0.08 0.02 0.12 -0.04 2.70 2.87 2rorA6 GLY 48 H 0.11 0.24 0.34 -0.55 8.43 8.57 2rorA6 GLY 48 HA2 0.01 0.09 0.41 -0.51 4.01 4.00 2rorA6 GLY 48 HA3 -0.09 0.13 0.94 -0.51 4.01 4.49 2rorA6 THR 49 H 0.16 0.23 0.19 -0.55 8.28 8.31 2rorA6 THR 49 HA 0.23 0.24 0.56 -0.75 4.39 4.66 2rorA6 THR 49 HB 0.09 -0.16 0.10 -0.04 4.32 4.30 2rorA6 THR 49 HG23 0.03 0.05 -0.04 -0.04 1.22 1.22 2rorA6 PHE 50 H -0.05 0.62 0.36 -0.55 8.34 8.72 2rorA6 PHE 50 HA -0.02 0.34 0.79 -0.75 4.62 4.98 2rorA6 PHE 50 HB2 -0.13 -0.06 -0.02 -0.04 3.15 2.90 2rorA6 PHE 50 HB3 -0.10 0.04 -0.31 -0.04 3.06 2.65 2rorA6 PHE 50 HD2 -0.20 0.05 -0.28 -0.04 7.28 6.81 2rorA6 PHE 50 HE2 -0.64 0.01 -0.40 -0.04 7.38 6.31 2rorA6 PHE 50 HZ -0.19 0.02 -0.20 -0.04 7.32 6.89 2rorA6 LEU 51 H 0.16 0.36 0.24 -0.55 8.37 8.57 2rorA6 LEU 51 HA -0.06 0.00 0.46 -0.75 4.35 4.00 2rorA6 LEU 51 HB2 0.08 -0.03 -0.05 -0.04 1.64 1.59 2rorA6 LEU 51 HB3 0.14 0.14 -0.02 -0.04 1.64 1.86 2rorA6 LEU 51 HG 0.07 0.07 -0.21 -0.04 1.64 1.53 2rorA6 LEU 51 HD13 0.06 -0.03 -0.33 -0.04 0.93 0.58 2rorA6 LEU 51 HD23 0.14 0.02 -0.10 -0.04 0.89 0.90 2rorA6 VAL 52 H 0.20 0.14 -0.09 -0.55 8.24 7.94 2rorA6 VAL 52 HA 0.09 0.39 1.15 -0.75 4.13 5.01 2rorA6 VAL 52 HB 0.59 -0.02 0.03 -0.04 2.12 2.68 2rorA6 VAL 52 HG13 0.16 -0.00 -0.12 -0.04 0.97 0.97 2rorA6 VAL 52 HG23 -0.41 0.02 -0.12 -0.04 0.95 0.41 2rorA6 ARG 53 H 0.15 0.46 0.25 -0.55 8.46 8.77 2rorA6 ARG 53 HA 0.09 0.56 1.11 -0.75 4.34 5.35 2rorA6 ARG 53 HB2 0.04 0.24 0.01 -0.04 1.90 2.14 2rorA6 ARG 53 HB3 0.03 -0.09 -0.14 -0.04 1.80 1.56 2rorA6 ARG 53 HG2 0.11 -0.06 -0.10 -0.04 1.67 1.58 2rorA6 ARG 53 HG3 0.08 0.01 -0.25 -0.04 1.67 1.47 2rorA6 ARG 53 HD2 0.07 -0.00 -0.20 -0.04 3.22 3.04 2rorA6 ARG 53 HD3 0.12 -0.10 -0.21 -0.04 3.22 2.99 2rorA6 GLN 54 H 0.07 0.40 0.20 -0.55 8.47 8.59 2rorA6 GLN 54 HA -0.07 0.09 0.83 -0.75 4.36 4.46 2rorA6 GLN 54 HB2 -0.18 -0.04 0.11 -0.04 2.15 2.00 2rorA6 GLN 54 HB3 -0.04 -0.04 0.06 -0.04 2.02 1.96 2rorA6 GLN 54 HG2 -0.16 0.31 0.03 -0.04 2.40 2.54 2rorA6 GLN 54 HG3 -0.48 0.22 0.25 -0.04 2.39 2.34 2rorA6 GLN 54 HE21 -0.13 0.10 0.18 -0.04 6.97 7.08 2rorA6 GLN 54 HE22 -0.09 -0.19 0.11 -0.04 7.69 7.48 2rorA6 ARG 55 H -0.13 0.18 -0.04 -0.55 8.46 7.90 2rorA6 ARG 55 HA -0.03 0.17 0.65 -0.75 4.34 4.37 2rorA6 ARG 55 HB2 -0.05 0.10 0.03 -0.04 1.90 1.93 2rorA6 ARG 55 HB3 -0.03 -0.24 0.08 -0.04 1.80 1.57 2rorA6 ARG 55 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.58 2rorA6 ARG 55 HG3 0.01 0.04 -0.21 -0.04 1.67 1.47 2rorA6 ARG 55 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 2rorA6 ARG 55 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20 2rorA6 VAL 56 H -0.03 0.00 0.15 -0.55 8.24 7.81 2rorA6 VAL 56 HA -0.05 0.27 0.80 -0.75 4.13 4.40 2rorA6 VAL 56 HB -0.04 0.03 -0.02 -0.04 2.12 2.06 2rorA6 VAL 56 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.78 2rorA6 VAL 56 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.91 2rorA6 LYS 57 H -0.03 -0.04 0.11 -0.55 8.42 7.90 2rorA6 LYS 57 HA -0.03 0.08 0.36 -0.75 4.32 3.97 2rorA6 LYS 57 HB2 -0.02 0.06 0.01 -0.04 1.87 1.87 2rorA6 LYS 57 HB3 -0.02 0.00 0.12 -0.04 1.79 1.85 2rorA6 LYS 57 HG2 -0.02 0.03 0.04 -0.04 1.46 1.48 2rorA6 LYS 57 HG3 -0.03 -0.20 0.10 -0.04 1.46 1.28 2rorA6 LYS 57 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 2rorA6 LYS 57 HD3 -0.02 0.11 -0.34 -0.04 1.68 1.39 2rorA6 LYS 57 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2rorA6 LYS 57 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2rorA6 ASP 58 H -0.04 0.04 -0.53 -0.55 8.40 7.33 2rorA6 ASP 58 HA -0.04 0.14 0.66 -0.75 4.63 4.64 2rorA6 ASP 58 HB2 -0.03 0.03 -0.27 -0.04 2.71 2.41 2rorA6 ASP 58 HB3 -0.04 0.02 -0.16 -0.04 2.70 2.48 2rorA6 ALA 59 H -0.05 0.16 0.04 -0.55 8.40 8.01 2rorA6 ALA 59 HA -0.08 0.13 0.35 -0.75 4.34 3.99 2rorA6 ALA 59 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2rorA6 ALA 60 H -0.05 0.05 -0.13 -0.55 8.40 7.72 2rorA6 ALA 60 HA -0.07 0.07 0.45 -0.75 4.34 4.03 2rorA6 ALA 60 HB3 -0.02 0.00 0.15 -0.04 1.41 1.50 2rorA6 GLU 61 H -0.31 0.64 0.41 -0.55 8.60 8.79 2rorA6 GLU 61 HA -0.02 0.12 0.58 -0.75 4.29 4.21 2rorA6 GLU 61 HB2 -0.11 0.31 -0.15 -0.04 2.09 2.10 2rorA6 GLU 61 HB3 -0.06 -0.10 0.08 -0.04 1.99 1.87 2rorA6 GLU 61 HG2 -0.03 0.20 -0.20 -0.04 2.34 2.26 2rorA6 GLU 61 HG3 -0.03 -0.16 -0.04 -0.04 2.34 2.07 2rorA6 PHE 62 H 0.11 0.36 0.29 -0.55 8.34 8.55 2rorA6 PHE 62 HA 0.08 0.21 0.75 -0.75 4.62 4.91 2rorA6 PHE 62 HB2 0.16 -0.10 -0.18 -0.04 3.15 2.99 2rorA6 PHE 62 HB3 0.12 0.02 0.03 -0.04 3.06 3.19 2rorA6 PHE 62 HD2 0.20 0.00 -0.24 -0.04 7.28 7.19 2rorA6 PHE 62 HE2 0.21 -0.04 -0.05 -0.04 7.38 7.45 2rorA6 PHE 62 HZ 0.16 -0.06 0.01 -0.04 7.32 7.39 2rorA6 ALA 63 H 0.31 0.56 0.41 -0.55 8.40 9.13 2rorA6 ALA 63 HA 0.13 0.19 0.80 -0.75 4.34 4.70 2rorA6 ALA 63 HB3 0.10 -0.03 -0.11 -0.04 1.41 1.33 2rorA6 ILE 64 H 0.07 0.61 0.34 -0.55 8.25 8.72 2rorA6 ILE 64 HA 0.04 0.36 1.10 -0.75 4.18 4.92 2rorA6 ILE 64 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 2rorA6 ILE 64 HG12 -0.13 0.05 -0.10 -0.04 1.49 1.27 2rorA6 ILE 64 HG13 0.00 -0.10 -0.72 -0.04 1.21 0.35 2rorA6 ILE 64 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.72 2rorA6 ILE 64 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2rorA6 SER 65 H 0.04 0.30 0.15 -0.55 8.46 8.40 2rorA6 SER 65 HA -0.14 0.36 1.19 -0.75 4.49 5.15 2rorA6 SER 65 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 2rorA6 SER 65 HB3 -0.26 0.05 -0.14 -0.04 3.93 3.54 2rorA6 ILE 66 H -0.14 0.69 0.30 -0.55 8.25 8.54 2rorA6 ILE 66 HA 0.04 0.33 0.98 -0.75 4.18 4.77 2rorA6 ILE 66 HB 0.04 -0.04 -0.10 -0.04 1.89 1.75 2rorA6 ILE 66 HG12 0.04 0.16 -0.12 -0.04 1.49 1.53 2rorA6 ILE 66 HG13 -0.04 -0.05 -0.26 -0.04 1.21 0.82 2rorA6 ILE 66 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.66 2rorA6 ILE 66 HD13 0.03 -0.01 -0.59 -0.04 0.88 0.27 2rorA6 LYS 67 H 0.05 0.51 0.15 -0.55 8.42 8.57 2rorA6 LYS 67 HA 0.01 0.05 0.71 -0.75 4.32 4.33 2rorA6 LYS 67 HB2 0.02 -0.03 -0.21 -0.04 1.87 1.60 2rorA6 LYS 67 HB3 0.06 0.04 0.15 -0.04 1.79 2.00 2rorA6 LYS 67 HG2 0.04 0.33 -0.15 -0.04 1.46 1.64 2rorA6 LYS 67 HG3 0.06 -0.16 -0.41 -0.04 1.46 0.90 2rorA6 LYS 67 HD2 0.01 -0.02 -0.37 -0.04 1.69 1.26 2rorA6 LYS 67 HD3 0.01 0.05 -0.29 -0.04 1.68 1.42 2rorA6 LYS 67 HE2 -0.02 -0.08 -0.32 -0.04 2.99 2.53 2rorA6 LYS 67 HE3 0.01 0.13 -0.15 -0.04 2.99 2.94 2rorA6 TYR 68 H 0.04 0.71 0.22 -0.55 8.29 8.71 2rorA6 TYR 68 HA -0.01 -0.03 0.46 -0.75 4.56 4.23 2rorA6 TYR 68 HB2 -0.04 0.12 0.05 -0.04 3.06 3.15 2rorA6 TYR 68 HB3 -0.04 -0.02 -0.31 -0.04 2.98 2.57 2rorA6 TYR 68 HD2 -0.03 -0.01 -0.05 -0.04 7.15 7.02 2rorA6 TYR 68 HE2 -0.02 0.08 0.03 -0.04 6.85 6.90 2rorA6 ASN 69 H -0.25 0.14 0.13 -0.55 8.53 8.01 2rorA6 ASN 69 HA -0.37 0.04 0.35 -0.75 4.76 4.03 2rorA6 ASN 69 HB2 -1.71 -0.05 -0.31 -0.04 2.88 0.77 2rorA6 ASN 69 HB3 -0.45 0.12 0.36 -0.04 2.79 2.77 2rorA6 ASN 69 HD21 -0.38 -0.05 0.05 -0.04 7.03 6.61 2rorA6 ASN 69 HD22 -0.15 0.01 0.02 -0.04 7.74 7.58 2rorA6 VAL 70 H -0.10 0.06 -0.00 -0.55 8.24 7.65 2rorA6 VAL 70 HA -0.04 0.03 0.23 -0.75 4.13 3.59 2rorA6 VAL 70 HB -0.04 0.00 0.16 -0.04 2.12 2.20 2rorA6 VAL 70 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2rorA6 VAL 70 HG23 -0.07 0.02 -0.17 -0.04 0.95 0.69 2rorA6 GLU 71 H -0.10 0.05 -1.07 -0.55 8.60 6.94 2rorA6 GLU 71 HA -0.02 0.03 0.51 -0.75 4.29 4.05 2rorA6 GLU 71 HB2 -0.09 0.20 -0.11 -0.04 2.09 2.06 2rorA6 GLU 71 HB3 -0.03 -0.05 -0.12 -0.04 1.99 1.75 2rorA6 GLU 71 HG2 -0.02 -0.03 0.18 -0.04 2.34 2.43 2rorA6 GLU 71 HG3 -0.04 0.09 -0.14 -0.04 2.34 2.21 2rorA6 VAL 72 H 0.01 0.14 0.06 -0.55 8.24 7.90 2rorA6 VAL 72 HA -0.05 0.17 0.87 -0.75 4.13 4.37 2rorA6 VAL 72 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 2rorA6 VAL 72 HG13 -0.27 -0.00 -0.40 -0.04 0.97 0.26 2rorA6 VAL 72 HG23 -0.00 -0.02 -0.18 -0.04 0.95 0.71 2rorA6 LYS 73 H -0.09 0.67 0.38 -0.55 8.42 8.83 2rorA6 LYS 73 HA 0.01 0.11 0.78 -0.75 4.32 4.47 2rorA6 LYS 73 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 2rorA6 LYS 73 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 2rorA6 LYS 73 HG2 0.02 0.13 -0.09 -0.04 1.46 1.48 2rorA6 LYS 73 HG3 0.09 -0.05 -0.07 -0.04 1.46 1.39 2rorA6 LYS 73 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.55 2rorA6 LYS 73 HD3 0.00 0.03 -0.20 -0.04 1.68 1.47 2rorA6 LYS 73 HE2 -0.02 0.14 -0.11 -0.04 2.99 2.96 2rorA6 LYS 73 HE3 0.05 -0.08 -0.22 -0.04 2.99 2.70 2rorA6 HIS 74 H 0.10 0.20 0.22 -0.55 8.41 8.38 2rorA6 HIS 74 HA -0.02 0.29 1.00 -0.75 4.63 5.15 2rorA6 HIS 74 HB2 -0.03 -0.02 -0.04 -0.04 3.26 3.13 2rorA6 HIS 74 HB3 -0.01 -0.02 -0.06 -0.04 3.20 3.07 2rorA6 HIS 74 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.90 2rorA6 HIS 74 HE1 0.01 -0.05 -0.14 -0.04 7.75 7.53 2rorA6 ILE 75 H 0.06 0.33 0.22 -0.55 8.25 8.31 2rorA6 ILE 75 HA -0.02 0.15 0.99 -0.75 4.18 4.54 2rorA6 ILE 75 HB 0.05 -0.04 0.14 -0.04 1.89 1.99 2rorA6 ILE 75 HG12 -0.14 0.01 -0.03 -0.04 1.49 1.30 2rorA6 ILE 75 HG13 -0.07 -0.06 -0.57 -0.04 1.21 0.47 2rorA6 ILE 75 HG23 0.23 0.05 -0.01 -0.04 0.93 1.16 2rorA6 ILE 75 HD13 0.05 -0.00 -0.06 -0.04 0.88 0.84 2rorA6 LYS 76 H 0.06 0.15 0.20 -0.55 8.42 8.28 2rorA6 LYS 76 HA 0.08 0.16 0.86 -0.75 4.32 4.67 2rorA6 LYS 76 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2rorA6 LYS 76 HB3 0.06 -0.00 0.14 -0.04 1.79 1.94 2rorA6 LYS 76 HG2 0.07 0.03 -0.26 -0.04 1.46 1.26 2rorA6 LYS 76 HG3 0.06 0.02 0.16 -0.04 1.46 1.65 2rorA6 LYS 76 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2rorA6 LYS 76 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2rorA6 LYS 76 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2rorA6 LYS 76 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 2rorA6 ILE 77 H 0.11 0.49 0.43 -0.55 8.25 8.73 2rorA6 ILE 77 HA 0.14 0.16 0.89 -0.75 4.18 4.61 2rorA6 ILE 77 HB 0.27 -0.03 -0.06 -0.04 1.89 2.03 2rorA6 ILE 77 HG12 0.12 -0.01 -0.26 -0.04 1.49 1.30 2rorA6 ILE 77 HG13 0.14 -0.01 -0.68 -0.04 1.21 0.62 2rorA6 ILE 77 HG23 0.26 -0.05 -0.12 -0.04 0.93 0.98 2rorA6 ILE 77 HD13 0.13 -0.02 -0.32 -0.04 0.88 0.63 2rorA6 MET 78 H 0.11 0.22 0.20 -0.55 8.47 8.46 2rorA6 MET 78 HA 0.05 0.22 0.99 -0.75 4.52 5.02 2rorA6 MET 78 HB2 0.05 0.10 0.07 -0.04 2.15 2.33 2rorA6 MET 78 HB3 0.03 -0.05 0.07 -0.04 2.03 2.04 2rorA6 MET 78 HG2 0.04 0.02 -0.06 -0.04 2.63 2.58 2rorA6 MET 78 HG3 0.07 -0.10 -0.40 -0.04 2.56 2.09 2rorA6 MET 78 HE3 0.08 0.03 -0.04 -0.04 2.10 2.13 2rorA6 THR 79 H -0.01 0.24 0.10 -0.55 8.28 8.07 2rorA6 THR 79 HA -0.12 0.35 0.72 -0.75 4.39 4.59 2rorA6 THR 79 HB -0.21 -0.12 -0.10 -0.04 4.32 3.85 2rorA6 THR 79 HG23 -0.38 0.03 -0.35 -0.04 1.22 0.48 2rorA6 ALA 80 H -0.05 0.16 0.14 -0.55 8.40 8.09 2rorA6 ALA 80 HA -0.02 0.26 0.94 -0.75 4.34 4.77 2rorA6 ALA 80 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2rorA6 GLU 81 H -0.03 0.11 0.09 -0.55 8.60 8.23 2rorA6 GLU 81 HA -0.01 0.27 0.88 -0.75 4.29 4.68 2rorA6 GLU 81 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 2rorA6 GLU 81 HB3 -0.00 0.05 0.17 -0.04 1.99 2.17 2rorA6 GLU 81 HG2 -0.00 0.07 -0.04 -0.04 2.34 2.32 2rorA6 GLU 81 HG3 -0.01 -0.12 -0.19 -0.04 2.34 1.98 2rorA6 GLY 82 H -0.06 0.18 -0.44 -0.55 8.43 7.57 2rorA6 GLY 82 HA2 -0.09 0.01 0.22 -0.51 4.01 3.64 2rorA6 GLY 82 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 2rorA6 LEU 83 H -0.12 -0.12 -0.13 -0.55 8.37 7.45 2rorA6 LEU 83 HA 0.08 0.36 0.94 -0.75 4.35 4.98 2rorA6 LEU 83 HB2 -0.01 -0.22 0.01 -0.04 1.64 1.39 2rorA6 LEU 83 HB3 0.05 0.13 -0.03 -0.04 1.64 1.75 2rorA6 LEU 83 HG 0.02 0.11 -0.43 -0.04 1.64 1.30 2rorA6 LEU 83 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2rorA6 LEU 83 HD23 0.05 0.07 0.07 -0.04 0.89 1.04 2rorA6 TYR 84 H 0.38 0.22 -0.18 -0.55 8.29 8.17 2rorA6 TYR 84 HA 0.08 0.43 0.91 -0.75 4.56 5.23 2rorA6 TYR 84 HB2 0.00 -0.08 -0.22 -0.04 3.06 2.72 2rorA6 TYR 84 HB3 0.01 0.04 -0.11 -0.04 2.98 2.88 2rorA6 TYR 84 HD2 0.08 0.10 -0.29 -0.04 7.15 7.00 2rorA6 TYR 84 HE2 0.11 0.17 -0.04 -0.04 6.85 7.06 2rorA6 ARG 85 H 0.15 0.38 0.20 -0.55 8.46 8.63 2rorA6 ARG 85 HA 0.31 0.03 0.53 -0.75 4.34 4.45 2rorA6 ARG 85 HB2 0.14 0.37 0.18 -0.04 1.90 2.55 2rorA6 ARG 85 HB3 0.18 -0.09 -0.08 -0.04 1.80 1.78 2rorA6 ARG 85 HG2 0.07 -0.06 -0.25 -0.04 1.67 1.40 2rorA6 ARG 85 HG3 0.08 -0.05 -0.08 -0.04 1.67 1.58 2rorA6 ARG 85 HD2 0.05 0.17 -0.24 -0.04 3.22 3.16 2rorA6 ARG 85 HD3 0.03 0.04 -0.06 -0.04 3.22 3.19 2rorA6 ILE 86 H 0.21 0.15 0.13 -0.55 8.25 8.19 2rorA6 ILE 86 HA 0.14 0.18 0.83 -0.75 4.18 4.58 2rorA6 ILE 86 HB 0.24 0.02 0.14 -0.04 1.89 2.25 2rorA6 ILE 86 HG12 0.24 -0.01 0.04 -0.04 1.49 1.72 2rorA6 ILE 86 HG13 0.11 0.02 -0.10 -0.04 1.21 1.20 2rorA6 ILE 86 HG23 0.19 0.01 -0.02 -0.04 0.93 1.07 2rorA6 ILE 86 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 2rorA6 THR 87 H 0.12 0.14 0.07 -0.55 8.28 8.06 2rorA6 THR 87 HA 0.06 0.20 0.77 -0.75 4.39 4.67 2rorA6 THR 87 HB 0.02 -0.14 0.12 -0.04 4.32 4.27 2rorA6 THR 87 HG23 0.01 0.11 -0.10 -0.04 1.22 1.20 2rorA6 GLU 88 H 0.03 0.14 0.13 -0.55 8.60 8.36 2rorA6 GLU 88 HA 0.01 0.14 0.43 -0.75 4.29 4.11 2rorA6 GLU 88 HB2 0.00 0.04 0.03 -0.04 2.09 2.13 2rorA6 GLU 88 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 2rorA6 GLU 88 HG2 0.01 -0.07 0.10 -0.04 2.34 2.35 2rorA6 GLU 88 HG3 -0.00 0.08 -0.19 -0.04 2.34 2.20 2rorA6 LYS 89 H -0.00 -0.03 -0.08 -0.55 8.42 7.76 2rorA6 LYS 89 HA -0.03 0.09 0.40 -0.75 4.32 4.03 2rorA6 LYS 89 HB2 -0.02 -0.07 0.07 -0.04 1.87 1.82 2rorA6 LYS 89 HB3 -0.03 0.06 -0.02 -0.04 1.79 1.77 2rorA6 LYS 89 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 2rorA6 LYS 89 HG3 -0.00 -0.11 0.06 -0.04 1.46 1.37 2rorA6 LYS 89 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2rorA6 LYS 89 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 2rorA6 LYS 89 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2rorA6 LYS 89 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2rorA6 LYS 90 H -0.02 -0.06 -0.22 -0.55 8.42 7.56 2rorA6 LYS 90 HA -0.18 0.20 0.78 -0.75 4.32 4.37 2rorA6 LYS 90 HB2 -0.05 0.03 -0.03 -0.04 1.87 1.78 2rorA6 LYS 90 HB3 0.02 -0.11 0.02 -0.04 1.79 1.68 2rorA6 LYS 90 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.35 2rorA6 LYS 90 HG3 -0.67 0.07 -0.09 -0.04 1.46 0.72 2rorA6 LYS 90 HD2 -0.71 0.03 0.00 -0.04 1.69 0.97 2rorA6 LYS 90 HD3 -0.31 0.04 0.05 -0.04 1.68 1.42 2rorA6 LYS 90 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.88 2rorA6 LYS 90 HE3 0.25 0.00 -0.06 -0.04 2.99 3.14 2rorA6 ALA 91 H -0.49 0.25 0.19 -0.55 8.40 7.79 2rorA6 ALA 91 HA 0.02 0.08 0.67 -0.75 4.34 4.35 2rorA6 ALA 91 HB3 -0.08 0.02 -0.14 -0.04 1.41 1.17 2rorA6 PHE 92 H 0.20 0.34 0.18 -0.55 8.34 8.50 2rorA6 PHE 92 HA -0.11 0.17 0.76 -0.75 4.62 4.68 2rorA6 PHE 92 HB2 0.01 0.10 -0.02 -0.04 3.15 3.20 2rorA6 PHE 92 HB3 -0.08 -0.18 0.11 -0.04 3.06 2.87 2rorA6 PHE 92 HD2 -0.16 0.08 -0.11 -0.04 7.28 7.05 2rorA6 PHE 92 HE2 -0.31 -0.04 -0.12 -0.04 7.38 6.87 2rorA6 PHE 92 HZ -0.41 0.02 -0.07 -0.04 7.32 6.83 2rorA6 ARG 93 H 0.14 0.09 0.17 -0.55 8.46 8.31 2rorA6 ARG 93 HA 0.12 0.23 0.81 -0.75 4.34 4.75 2rorA6 ARG 93 HB2 0.07 -0.07 0.13 -0.04 1.90 1.99 2rorA6 ARG 93 HB3 0.07 0.08 0.08 -0.04 1.80 1.98 2rorA6 ARG 93 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.54 2rorA6 ARG 93 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2rorA6 ARG 93 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2rorA6 ARG 93 HD3 0.02 0.05 -0.08 -0.04 3.22 3.17 2rorA6 GLY 94 H 0.11 0.05 0.17 -0.55 8.43 8.21 2rorA6 GLY 94 HA2 0.17 0.30 0.83 -0.51 4.01 4.80 2rorA6 GLY 94 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2rorA6 LEU 95 H -1.62 0.27 0.07 -0.55 8.37 6.54 2rorA6 LEU 95 HA -0.60 0.08 0.28 -0.75 4.35 3.36 2rorA6 LEU 95 HB2 -1.09 0.07 0.04 -0.04 1.64 0.62 2rorA6 LEU 95 HB3 -0.54 -0.03 0.09 -0.04 1.64 1.11 2rorA6 LEU 95 HG -0.06 -0.00 -0.34 -0.04 1.64 1.20 2rorA6 LEU 95 HD13 -0.21 0.01 -0.11 -0.04 0.93 0.59 2rorA6 LEU 95 HD23 -0.34 0.02 -0.06 -0.04 0.89 0.47 2rorA6 THR 96 H -0.21 0.10 -0.21 -0.55 8.28 7.42 2rorA6 THR 96 HA 0.14 0.10 0.30 -0.75 4.39 4.18 2rorA6 THR 96 HB 0.05 -0.06 0.01 -0.04 4.32 4.28 2rorA6 THR 96 HG23 0.17 0.03 -0.07 -0.04 1.22 1.31 2rorA6 GLU 97 H -0.02 0.09 -0.26 -0.55 8.60 7.87 2rorA6 GLU 97 HA 0.08 0.10 0.38 -0.75 4.29 4.10 2rorA6 GLU 97 HB2 0.07 -0.04 0.17 -0.04 2.09 2.25 2rorA6 GLU 97 HB3 0.11 0.08 -0.01 -0.04 1.99 2.14 2rorA6 GLU 97 HG2 0.06 0.02 0.01 -0.04 2.34 2.38 2rorA6 GLU 97 HG3 0.07 0.08 -0.02 -0.04 2.34 2.42 2rorA6 LEU 98 H -0.19 0.43 -0.07 -0.55 8.37 7.99 2rorA6 LEU 98 HA -1.40 0.02 0.29 -0.75 4.35 2.50 2rorA6 LEU 98 HB2 -0.54 -0.04 -0.02 -0.04 1.64 1.00 2rorA6 LEU 98 HB3 -0.40 0.13 0.02 -0.04 1.64 1.35 2rorA6 LEU 98 HG -1.68 -0.01 -0.04 -0.04 1.64 -0.12 2rorA6 LEU 98 HD13 -0.15 0.00 -0.32 -0.04 0.93 0.42 2rorA6 LEU 98 HD23 -0.15 0.01 -0.28 -0.04 0.89 0.44 2rorA6 VAL 99 H -0.18 0.46 -0.53 -0.55 8.24 7.45 2rorA6 VAL 99 HA -0.22 0.08 0.69 -0.75 4.13 3.93 2rorA6 VAL 99 HB -0.17 0.11 0.06 -0.04 2.12 2.08 2rorA6 VAL 99 HG13 -0.65 -0.02 -0.13 -0.04 0.97 0.13 2rorA6 VAL 99 HG23 -0.69 0.01 -0.13 -0.04 0.95 0.10 2rorA6 GLU 100 H 0.04 0.61 0.18 -0.55 8.60 8.88 2rorA6 GLU 100 HA 0.09 0.08 0.46 -0.75 4.29 4.16 2rorA6 GLU 100 HB2 0.12 -0.04 0.11 -0.04 2.09 2.24 2rorA6 GLU 100 HB3 0.12 -0.03 0.11 -0.04 1.99 2.14 2rorA6 GLU 100 HG2 0.30 -0.02 0.01 -0.04 2.34 2.58 2rorA6 GLU 100 HG3 0.19 -0.10 -0.06 -0.04 2.34 2.33 2rorA6 PHE 101 H 0.07 0.20 -0.70 -0.55 8.34 7.36 2rorA6 PHE 101 HA -0.00 0.19 0.79 -0.75 4.62 4.84 2rorA6 PHE 101 HB2 0.08 -0.03 -0.05 -0.04 3.15 3.10 2rorA6 PHE 101 HB3 -0.04 0.03 0.02 -0.04 3.06 3.02 2rorA6 PHE 101 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 2rorA6 PHE 101 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 2rorA6 PHE 101 HZ -0.06 0.01 -0.04 -0.04 7.32 7.18 2rorA6 TYR 102 H -0.03 0.30 -0.03 -0.55 8.29 7.98 2rorA6 TYR 102 HA -0.16 0.13 0.42 -0.75 4.56 4.19 2rorA6 TYR 102 HB2 -0.23 0.10 0.23 -0.04 3.06 3.12 2rorA6 TYR 102 HB3 -0.23 -0.13 0.04 -0.04 2.98 2.62 2rorA6 TYR 102 HD2 -0.14 0.13 0.07 -0.04 7.15 7.17 2rorA6 TYR 102 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.69 2rorA6 GLN 103 H -0.09 0.25 -0.53 -0.55 8.47 7.56 2rorA6 GLN 103 HA -0.16 0.08 0.27 -0.75 4.36 3.80 2rorA6 GLN 103 HB2 -0.05 0.04 -0.09 -0.04 2.15 2.00 2rorA6 GLN 103 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 2rorA6 GLN 103 HG2 -0.18 0.31 0.00 -0.04 2.40 2.49 2rorA6 GLN 103 HG3 -0.22 0.04 0.01 -0.04 2.39 2.18 2rorA6 GLN 103 HE21 0.19 -0.09 -0.04 -0.04 6.97 6.99 2rorA6 GLN 103 HE22 0.07 0.17 -0.07 -0.04 7.69 7.82 2rorA6 GLN 104 H -0.22 0.46 -0.77 -0.55 8.47 7.39 2rorA6 GLN 104 HA -0.13 0.15 0.86 -0.75 4.36 4.50 2rorA6 GLN 104 HB2 -0.31 0.16 0.11 -0.04 2.15 2.07 2rorA6 GLN 104 HB3 -0.22 -0.08 0.04 -0.04 2.02 1.72 2rorA6 GLN 104 HG2 -0.06 -0.06 0.02 -0.04 2.40 2.26 2rorA6 GLN 104 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.30 2rorA6 GLN 104 HE21 -0.01 -0.04 0.10 -0.04 6.97 6.97 2rorA6 GLN 104 HE22 0.01 0.05 0.06 -0.04 7.69 7.77 2rorA6 ASN 105 H -0.25 0.24 -0.11 -0.55 8.53 7.87 2rorA6 ASN 105 HA -0.14 0.11 0.90 -0.75 4.76 4.88 2rorA6 ASN 105 HB2 -0.06 -0.00 -0.05 -0.04 2.88 2.72 2rorA6 ASN 105 HB3 -0.24 0.03 -0.03 -0.04 2.79 2.50 2rorA6 ASN 105 HD21 -0.34 -0.11 -0.41 -0.04 7.03 6.12 2rorA6 ASN 105 HD22 0.12 -0.02 -0.04 -0.04 7.74 7.75 2rorA6 SER 106 H -0.08 0.16 0.00 -0.55 8.46 8.00 2rorA6 SER 106 HA -0.12 0.00 0.19 -0.75 4.49 3.81 2rorA6 SER 106 HB2 -0.09 0.09 0.03 -0.04 3.95 3.95 2rorA6 SER 106 HB3 -0.06 0.00 0.02 -0.04 3.93 3.85 2rorA6 LEU 107 H -0.17 0.21 -0.16 -0.55 8.37 7.70 2rorA6 LEU 107 HA -0.19 0.05 0.40 -0.75 4.35 3.85 2rorA6 LEU 107 HB2 -0.15 0.16 0.05 -0.04 1.64 1.66 2rorA6 LEU 107 HB3 -0.12 -0.11 0.11 -0.04 1.64 1.48 2rorA6 LEU 107 HG -0.36 -0.06 0.20 -0.04 1.64 1.38 2rorA6 LEU 107 HD13 -0.25 -0.04 -0.00 -0.04 0.93 0.61 2rorA6 LEU 107 HD23 -1.15 -0.01 0.05 -0.04 0.89 -0.26 2rorA6 LYS 108 H -0.08 -0.11 -0.75 -0.55 8.42 6.93 2rorA6 LYS 108 HA 0.02 0.36 0.33 -0.75 4.32 4.28 2rorA6 LYS 108 HB2 -0.00 0.05 0.03 -0.04 1.87 1.91 2rorA6 LYS 108 HB3 -0.05 -0.17 0.02 -0.04 1.79 1.54 2rorA6 LYS 108 HG2 -0.04 -0.09 -0.17 -0.04 1.46 1.12 2rorA6 LYS 108 HG3 -0.01 0.07 -0.55 -0.04 1.46 0.92 2rorA6 LYS 108 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2rorA6 LYS 108 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2rorA6 LYS 108 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2rorA6 LYS 108 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2rorA6 ASP 109 H -0.03 0.51 -0.51 -0.55 8.40 7.82 2rorA6 ASP 109 HA -0.01 0.00 0.29 -0.75 4.63 4.16 2rorA6 ASP 109 HB2 0.00 -0.04 0.02 -0.04 2.71 2.65 2rorA6 ASP 109 HB3 0.04 0.05 0.00 -0.04 2.70 2.75 2rorA6 CYS 110 H -0.10 0.25 -0.21 -0.55 8.50 7.89 2rorA6 CYS 110 HA -0.10 0.11 0.76 -0.75 4.58 4.60 2rorA6 CYS 110 HB2 -0.67 -0.01 0.16 -0.04 2.97 2.41 2rorA6 CYS 110 HB3 -0.44 -0.07 0.00 -0.04 2.97 2.42 2rorA6 PHE 111 H -0.29 0.31 0.15 -0.55 8.34 7.96 2rorA6 PHE 111 HA 0.01 0.08 0.65 -0.75 4.62 4.61 2rorA6 PHE 111 HB2 -0.04 0.11 -0.01 -0.04 3.15 3.17 2rorA6 PHE 111 HB3 -0.00 -0.19 0.10 -0.04 3.06 2.92 2rorA6 PHE 111 HD2 -0.04 0.04 -0.01 -0.04 7.28 7.22 2rorA6 PHE 111 HE2 -0.03 0.01 0.01 -0.04 7.38 7.33 2rorA6 PHE 111 HZ 0.03 0.01 0.04 -0.04 7.32 7.36 2rorA6 LYS 112 H 0.18 -0.02 0.15 -0.55 8.42 8.18 2rorA6 LYS 112 HA 0.07 0.33 0.74 -0.75 4.32 4.70 2rorA6 LYS 112 HB2 0.07 0.03 0.05 -0.04 1.87 1.98 2rorA6 LYS 112 HB3 0.06 -0.07 0.05 -0.04 1.79 1.78 2rorA6 LYS 112 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 2rorA6 LYS 112 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 2rorA6 LYS 112 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 2rorA6 LYS 112 HD3 0.04 0.15 -0.08 -0.04 1.68 1.75 2rorA6 LYS 112 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2rorA6 LYS 112 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 2rorA6 SER 113 H 0.07 -0.01 0.10 -0.55 8.46 8.07 2rorA6 SER 113 HA 0.06 0.10 0.35 -0.75 4.49 4.25 2rorA6 SER 113 HB2 0.01 -0.08 0.14 -0.04 3.95 3.97 2rorA6 SER 113 HB3 0.03 0.06 -0.05 -0.04 3.93 3.92 2rorA6 LEU 114 H 0.10 -0.02 -0.31 -0.55 8.37 7.59 2rorA6 LEU 114 HA 0.19 0.10 0.48 -0.75 4.35 4.37 2rorA6 LEU 114 HB2 0.13 -0.06 0.00 -0.04 1.64 1.68 2rorA6 LEU 114 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.57 2rorA6 LEU 114 HG 0.03 -0.03 -0.08 -0.04 1.64 1.52 2rorA6 LEU 114 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 2rorA6 LEU 114 HD23 0.05 0.03 -0.09 -0.04 0.89 0.84 2rorA6 ASP 115 H 0.07 0.27 0.10 -0.55 8.40 8.30 2rorA6 ASP 115 HA -0.06 0.16 0.69 -0.75 4.63 4.66 2rorA6 ASP 115 HB2 0.08 0.15 0.00 -0.04 2.71 2.90 2rorA6 ASP 115 HB3 0.04 -0.04 0.11 -0.04 2.70 2.77 2rorA6 THR 116 H -0.32 0.18 -0.50 -0.55 8.28 7.08 2rorA6 THR 116 HA -0.28 0.17 0.70 -0.75 4.39 4.23 2rorA6 THR 116 HB -0.85 0.03 -0.21 -0.04 4.32 3.24 2rorA6 THR 116 HG23 -0.77 -0.01 -0.20 -0.04 1.22 0.20 2rorA6 THR 117 H -0.22 0.23 0.09 -0.55 8.28 7.83 2rorA6 THR 117 HA -0.25 0.11 0.86 -0.75 4.39 4.35 2rorA6 THR 117 HB -0.15 0.06 -0.15 -0.04 4.32 4.04 2rorA6 THR 117 HG23 -0.15 -0.01 -0.14 -0.04 1.22 0.88 2rorA6 LEU 118 H -0.34 0.08 -0.08 -0.55 8.37 7.48 2rorA6 LEU 118 HA -0.42 0.04 0.24 -0.75 4.35 3.46 2rorA6 LEU 118 HB2 -0.59 0.01 0.01 -0.04 1.64 1.02 2rorA6 LEU 118 HB3 -1.91 0.02 -0.17 -0.04 1.64 -0.45 2rorA6 LEU 118 HG -0.54 -0.06 0.00 -0.04 1.64 1.01 2rorA6 LEU 118 HD13 -0.77 0.02 0.01 -0.04 0.93 0.14 2rorA6 LEU 118 HD23 -0.88 0.01 -0.12 -0.04 0.89 -0.14 2rorA6 GLN 119 H -0.19 0.33 0.26 -0.55 8.47 8.32 2rorA6 GLN 119 HA -0.38 0.11 0.73 -0.75 4.36 4.07 2rorA6 GLN 119 HB2 -0.65 0.15 0.24 -0.04 2.15 1.85 2rorA6 GLN 119 HB3 -1.83 -0.05 0.01 -0.04 2.02 0.11 2rorA6 GLN 119 HG2 -0.33 -0.05 0.04 -0.04 2.40 2.02 2rorA6 GLN 119 HG3 -0.29 0.17 0.11 -0.04 2.39 2.34 2rorA6 GLN 119 HE21 -0.17 -0.06 0.04 -0.04 6.97 6.75 2rorA6 GLN 119 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 2rorA6 PHE 120 H -0.03 0.40 0.07 -0.55 8.34 8.24 2rorA6 PHE 120 HA 0.18 0.14 0.71 -0.75 4.62 4.89 2rorA6 PHE 120 HB2 0.03 0.01 -0.08 -0.04 3.15 3.07 2rorA6 PHE 120 HB3 0.04 0.00 0.00 -0.04 3.06 3.06 2rorA6 PHE 120 HD2 0.05 0.03 -0.23 -0.04 7.28 7.09 2rorA6 PHE 120 HE2 0.03 0.09 -0.10 -0.04 7.38 7.35 2rorA6 PHE 120 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2rorA6 PRO 121 HA -1.75 0.10 0.31 -0.51 4.44 2.59 2rorA6 PRO 121 HB2 0.15 -0.09 -0.02 -0.04 2.28 2.29 2rorA6 PRO 121 HB3 0.13 -0.01 -0.06 -0.04 2.02 2.04 2rorA6 PRO 121 HG2 0.12 -0.15 -0.32 -0.04 2.03 1.64 2rorA6 PRO 121 HG3 0.25 0.17 -0.17 -0.04 2.03 2.24 2rorA6 PRO 121 HD2 0.24 0.09 -0.16 -0.04 3.68 3.81 2rorA6 PRO 121 HD3 0.33 0.15 -0.06 -0.04 3.65 4.03 2rorA6 PHE 122 H 0.11 -0.04 0.26 -0.55 8.34 8.12 2rorA6 PHE 122 HA -0.05 0.12 0.55 -0.75 4.62 4.49 2rorA6 PHE 122 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 2rorA6 PHE 122 HB3 0.08 -0.24 0.38 -0.04 3.06 3.24 2rorA6 PHE 122 HD2 0.04 0.00 -0.01 -0.04 7.28 7.27 2rorA6 PHE 122 HE2 0.04 -0.03 -0.01 -0.04 7.38 7.35 2rorA6 PHE 122 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 2rorA6 LYS 123 H 0.21 0.15 0.12 -0.55 8.42 8.35 2rorA6 LYS 123 HA -0.22 0.11 0.78 -0.75 4.32 4.23 2rorA6 LYS 123 HB2 0.13 0.12 0.36 -0.04 1.87 2.44 2rorA6 LYS 123 HB3 0.06 -0.04 0.08 -0.04 1.79 1.85 2rorA6 LYS 123 HG2 0.44 -0.06 -0.02 -0.04 1.46 1.77 2rorA6 LYS 123 HG3 0.42 0.12 0.07 -0.04 1.46 2.04 2rorA6 LYS 123 HD2 0.12 0.06 0.03 -0.04 1.69 1.85 2rorA6 LYS 123 HD3 0.12 -0.04 0.02 -0.04 1.68 1.74 2rorA6 LYS 123 HE2 0.37 -0.05 -0.02 -0.04 2.99 3.25 2rorA6 LYS 123 HE3 0.19 0.05 -0.04 -0.04 2.99 3.15 2rorA6 GLU 124 H 0.08 0.17 0.13 -0.55 8.60 8.44 2rorA6 GLU 124 HA 0.02 0.10 0.36 -0.75 4.29 4.01 2rorA6 GLU 124 HB2 -0.00 -0.02 0.13 -0.04 2.09 2.16 2rorA6 GLU 124 HB3 -0.02 0.17 -0.17 -0.04 1.99 1.93 2rorA6 GLU 124 HG2 0.04 -0.12 -0.06 -0.04 2.34 2.15 2rorA6 GLU 124 HG3 0.05 0.28 -0.18 -0.04 2.34 2.44 2rorA6 PRO 125 HA 0.22 0.06 0.45 -0.51 4.44 4.66 2rorA6 PRO 125 HB2 0.20 -0.03 0.10 -0.04 2.28 2.50 2rorA6 PRO 125 HB3 0.38 0.20 0.22 -0.04 2.02 2.78 2rorA6 PRO 125 HG2 0.08 -0.01 -0.02 -0.04 2.03 2.04 2rorA6 PRO 125 HG3 0.17 0.07 0.06 -0.04 2.03 2.29 2rorA6 PRO 125 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 2rorA6 PRO 125 HD3 0.10 0.14 0.14 -0.04 3.65 3.99 2rorA6 GLU 126 H 0.15 0.23 0.12 -0.55 8.60 8.55 2rorA6 GLU 126 HA 0.07 0.07 0.66 -0.75 4.29 4.34 2rorA6 GLU 126 HB2 0.10 0.06 -0.24 -0.04 2.09 1.98 2rorA6 GLU 126 HB3 0.10 -0.04 0.04 -0.04 1.99 2.05 2rorA6 GLU 126 HG2 0.06 -0.06 -0.04 -0.04 2.34 2.26 2rorA6 GLU 126 HG3 0.06 0.18 -0.12 -0.04 2.34 2.42 2rorA6 LYS 127 H 0.05 0.13 0.10 -0.55 8.42 8.15 2rorA6 LYS 127 HA 0.05 0.16 0.73 -0.75 4.32 4.51 2rorA6 LYS 127 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 2rorA6 LYS 127 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 2rorA6 LYS 127 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 2rorA6 LYS 127 HG3 0.03 0.04 -0.25 -0.04 1.46 1.24 2rorA6 LYS 127 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 2rorA6 LYS 127 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2rorA6 LYS 127 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2rorA6 LYS 127 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2rorA6 ARG 128 H 0.03 0.14 0.16 -0.55 8.46 8.24 2rorA6 ARG 128 HA 0.03 0.01 0.32 -0.75 4.34 3.94 2rorA6 ARG 128 HB2 0.03 0.12 -0.32 -0.04 1.90 1.68 2rorA6 ARG 128 HB3 0.02 0.00 0.26 -0.04 1.80 2.04 2rorA6 ARG 128 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 2rorA6 ARG 128 HG3 0.02 -0.04 0.01 -0.04 1.67 1.61 2rorA6 ARG 128 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 2rorA6 ARG 128 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 2rorA6 THR 129 H 0.04 0.13 -0.18 -0.55 8.28 7.72 2rorA6 THR 129 HA 0.04 0.13 0.83 -0.75 4.39 4.64 2rorA6 THR 129 HB 0.07 -0.06 -0.09 -0.04 4.32 4.20 2rorA6 THR 129 HG23 0.05 0.07 -0.24 -0.04 1.22 1.06 2rorA6 ILE 130 H 0.04 0.23 0.04 -0.55 8.25 8.01 2rorA6 ILE 130 HA 0.04 0.15 0.66 -0.75 4.18 4.28 2rorA6 ILE 130 HB 0.03 0.05 -0.23 -0.04 1.89 1.70 2rorA6 ILE 130 HG12 0.03 -0.05 -0.29 -0.04 1.49 1.15 2rorA6 ILE 130 HG13 0.03 0.07 0.03 -0.04 1.21 1.30 2rorA6 ILE 130 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.87 2rorA6 ILE 130 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 2rorA6 SER 131 H 0.06 0.27 0.10 -0.55 8.46 8.35 2rorA6 SER 131 HA 0.05 0.18 0.99 -0.75 4.49 4.95 2rorA6 SER 131 HB2 0.06 -0.00 -0.04 -0.04 3.95 3.92 2rorA6 SER 131 HB3 0.06 0.01 -0.06 -0.04 3.93 3.90 2rorA6 ARG 132 H 0.04 0.23 0.16 -0.55 8.46 8.34 2rorA6 ARG 132 HA 0.07 0.18 0.91 -0.75 4.34 4.75 2rorA6 ARG 132 HB2 0.04 0.05 0.03 -0.04 1.90 1.98 2rorA6 ARG 132 HB3 0.05 0.03 -0.16 -0.04 1.80 1.68 2rorA6 ARG 132 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.57 2rorA6 ARG 132 HG3 0.02 0.02 -0.08 -0.04 1.67 1.59 2rorA6 ARG 132 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 2rorA6 ARG 132 HD3 0.03 0.01 -0.15 -0.04 3.22 3.07 2rorA6 SER 133 H 0.03 0.29 0.18 -0.55 8.46 8.41 2rorA6 SER 133 HA 0.01 0.14 0.52 -0.75 4.49 4.40 2rorA6 SER 133 HB2 0.00 -0.02 -0.10 -0.04 3.95 3.79 2rorA6 SER 133 HB3 0.00 -0.10 0.13 -0.04 3.93 3.92 2rorA6 GLY 134 H -0.01 0.11 0.09 -0.55 8.43 8.08 2rorA6 GLY 134 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 2rorA6 GLY 134 HA3 -0.04 0.22 0.88 -0.51 4.01 4.56 2rorA6 PRO 135 HA -0.01 0.11 0.43 -0.51 4.44 4.46 2rorA6 PRO 135 HB2 -0.01 0.08 -0.02 -0.04 2.28 2.30 2rorA6 PRO 135 HB3 -0.00 0.02 0.09 -0.04 2.02 2.08 2rorA6 PRO 135 HG2 -0.01 0.10 0.13 -0.04 2.03 2.21 2rorA6 PRO 135 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2rorA6 PRO 135 HD2 -0.01 0.13 0.20 -0.04 3.68 3.95 2rorA6 PRO 135 HD3 -0.01 -0.02 0.21 -0.04 3.65 3.79 2rorA6 SER 136 H -0.01 0.17 -0.08 -0.55 8.46 7.99 2rorA6 SER 136 HA -0.02 0.06 0.42 -0.75 4.49 4.20 2rorA6 SER 136 HB2 -0.01 0.16 -0.14 -0.04 3.95 3.93 2rorA6 SER 136 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74 2rorA6 SER 137 H -0.02 0.15 0.03 -0.55 8.46 8.07 2rorA6 SER 137 HA -0.03 -0.05 0.31 -0.75 4.49 3.97 2rorA6 SER 137 HB2 -0.03 0.02 0.12 -0.04 3.95 4.02 2rorA6 SER 137 HB3 -0.02 0.01 0.14 -0.04 3.93 4.01 2rorA6 GLY 138 H -0.02 0.02 0.14 -0.55 8.43 8.02 2rorA6 GLY 138 HA2 -0.01 0.01 0.17 -0.51 4.01 3.67 2rorA6 GLY 138 HA3 -0.01 0.21 0.58 -0.51 4.01 4.28