============================================================================= 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 12.566 -18.993 -17.201 -99.200 -91.000 TRP6 15 1.020 11.915 -18.613 -19.437 -99.200 -91.000 TRP 16 1.040 7.356 -19.180 -10.528 -99.200 -91.000 TRP6 16 1.020 8.414 -19.205 -8.420 -99.200 -91.000 HIS 26 0.900 -3.085 -3.285 -5.723 -99.200 -91.000 TRP 28 1.040 -2.370 1.779 -3.122 -99.200 -91.000 TRP6 28 1.020 -2.472 -0.376 -2.167 -99.200 -91.000 TYR 29 0.840 5.688 -3.344 -3.782 -99.200 -91.000 PHE 50 1.000 -2.462 6.096 -0.481 -99.200 -91.000 PHE 62 1.000 0.951 -6.290 2.854 -99.200 -91.000 TYR 68 0.840 -3.107 15.263 9.479 -99.200 -91.000 HIS 74 0.900 4.655 6.117 10.355 -99.200 -91.000 TYR 84 0.840 -5.368 -8.470 3.326 -99.200 -91.000 PHE 92 1.000 -11.620 -2.283 5.344 -99.200 -91.000 PHE 101 1.000 -14.487 1.969 3.313 -99.200 -91.000 TYR 102 0.840 -9.053 3.577 5.994 -99.200 -91.000 PHE 111 1.000 -6.416 4.584 13.233 -99.200 -91.000 PHE 120 1.000 -2.393 14.064 -3.551 -99.200 -91.000 PHE 122 1.000 6.775 4.554 -4.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rorA16 GLY 1 HA2 0.00 -0.03 0.14 -0.51 4.01 3.61 2rorA16 GLY 1 HA3 0.00 -0.08 0.22 -0.51 4.01 3.63 2rorA16 SER 2 H 0.00 0.20 0.12 -0.55 8.46 8.23 2rorA16 SER 2 HA 0.00 0.12 0.56 -0.75 4.49 4.42 2rorA16 SER 2 HB2 0.00 -0.03 0.04 -0.04 3.95 3.91 2rorA16 SER 2 HB3 0.00 0.13 -0.26 -0.04 3.93 3.76 2rorA16 SER 3 H 0.00 0.26 0.09 -0.55 8.46 8.26 2rorA16 SER 3 HA 0.00 0.04 0.58 -0.75 4.49 4.36 2rorA16 SER 3 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 2rorA16 SER 3 HB3 0.00 0.07 -0.30 -0.04 3.93 3.66 2rorA16 GLY 4 H 0.00 0.12 0.01 -0.55 8.43 8.02 2rorA16 GLY 4 HA2 0.00 0.23 0.90 -0.51 4.01 4.62 2rorA16 GLY 4 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2rorA16 SER 5 H 0.00 0.14 0.15 -0.55 8.46 8.21 2rorA16 SER 5 HA 0.00 0.21 1.01 -0.75 4.49 4.96 2rorA16 SER 5 HB2 0.00 0.06 0.04 -0.04 3.95 4.00 2rorA16 SER 5 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 2rorA16 SER 6 H 0.00 0.28 0.18 -0.55 8.46 8.37 2rorA16 SER 6 HA 0.00 0.20 0.74 -0.75 4.49 4.68 2rorA16 SER 6 HB2 0.00 -0.00 -0.26 -0.04 3.95 3.65 2rorA16 SER 6 HB3 0.00 0.01 -0.08 -0.04 3.93 3.81 2rorA16 GLY 7 H 0.01 0.19 0.04 -0.55 8.43 8.13 2rorA16 GLY 7 HA2 0.00 -0.06 0.42 -0.51 4.01 3.86 2rorA16 GLY 7 HA3 0.01 0.16 0.40 -0.51 4.01 4.06 2rorA16 LYS 8 H 0.01 -0.01 0.15 -0.55 8.42 8.01 2rorA16 LYS 8 HA 0.01 0.29 0.99 -0.75 4.32 4.86 2rorA16 LYS 8 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 2rorA16 LYS 8 HB3 0.01 -0.04 0.08 -0.04 1.79 1.81 2rorA16 LYS 8 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 2rorA16 LYS 8 HG3 0.01 0.01 0.01 -0.04 1.46 1.44 2rorA16 LYS 8 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.48 2rorA16 LYS 8 HD3 0.02 0.02 -0.25 -0.04 1.68 1.42 2rorA16 LYS 8 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2rorA16 LYS 8 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2rorA16 ALA 9 H 0.01 -0.01 0.11 -0.55 8.40 7.96 2rorA16 ALA 9 HA 0.01 0.30 0.87 -0.75 4.34 4.76 2rorA16 ALA 9 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2rorA16 GLU 10 H 0.01 0.22 -0.25 -0.55 8.60 8.03 2rorA16 GLU 10 HA -0.00 0.17 0.91 -0.75 4.29 4.62 2rorA16 GLU 10 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 2rorA16 GLU 10 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 2rorA16 GLU 10 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 2rorA16 GLU 10 HG3 0.00 0.15 -0.10 -0.04 2.34 2.34 2rorA16 ALA 11 H -0.01 0.15 0.12 -0.55 8.40 8.12 2rorA16 ALA 11 HA -0.01 0.01 0.33 -0.75 4.34 3.91 2rorA16 ALA 11 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2rorA16 GLU 12 H -0.02 0.05 -0.19 -0.55 8.60 7.89 2rorA16 GLU 12 HA -0.02 0.24 0.62 -0.75 4.29 4.37 2rorA16 GLU 12 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 2rorA16 GLU 12 HB3 -0.01 0.01 -0.13 -0.04 1.99 1.82 2rorA16 GLU 12 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.26 2rorA16 GLU 12 HG3 -0.02 -0.13 -0.07 -0.04 2.34 2.08 2rorA16 GLN 13 H -0.03 0.16 -0.71 -0.55 8.47 7.34 2rorA16 GLN 13 HA -0.01 -0.00 0.26 -0.75 4.36 3.86 2rorA16 GLN 13 HB2 0.12 -0.13 0.08 -0.04 2.15 2.18 2rorA16 GLN 13 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2rorA16 GLN 13 HG2 -0.01 0.04 -0.04 -0.04 2.40 2.36 2rorA16 GLN 13 HG3 -0.03 0.08 -0.06 -0.04 2.39 2.34 2rorA16 GLN 13 HE21 0.07 0.03 -0.08 -0.04 6.97 6.95 2rorA16 GLN 13 HE22 0.13 0.11 -0.38 -0.04 7.69 7.52 2rorA16 ASN 14 H 0.00 0.08 0.14 -0.55 8.53 8.21 2rorA16 ASN 14 HA -1.27 0.26 0.86 -0.75 4.76 3.85 2rorA16 ASN 14 HB2 -0.57 -0.00 0.20 -0.04 2.88 2.46 2rorA16 ASN 14 HB3 -0.48 0.11 0.01 -0.04 2.79 2.39 2rorA16 ASN 14 HD21 -0.53 0.03 -0.33 -0.04 7.03 6.16 2rorA16 ASN 14 HD22 -0.42 0.00 -0.07 -0.04 7.74 7.22 2rorA16 TRP 15 H 0.16 0.02 -0.07 -0.55 7.97 7.54 2rorA16 TRP 15 HA -0.09 0.18 0.52 -0.75 4.62 4.48 2rorA16 TRP 15 HB2 -0.07 -0.03 0.14 -0.04 3.23 3.23 2rorA16 TRP 15 HB3 -0.02 0.06 0.18 -0.04 3.23 3.41 2rorA16 TRP 15 HD1 -0.13 -0.23 0.08 -0.04 7.22 6.89 2rorA16 TRP 15 HE1 -0.06 0.00 0.00 -0.04 10.20 10.10 2rorA16 TRP 15 HE3 -0.01 0.03 0.01 -0.04 7.59 7.58 2rorA16 TRP 15 HZ2 -0.03 -0.00 -0.00 -0.04 7.44 7.36 2rorA16 TRP 15 HZ3 -0.01 0.01 -0.00 -0.04 7.13 7.09 2rorA16 TRP 15 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.14 2rorA16 TRP 16 H -0.18 0.59 -0.43 -0.55 7.97 7.41 2rorA16 TRP 16 HA 0.08 0.21 0.79 -0.75 4.62 4.95 2rorA16 TRP 16 HB2 0.03 -0.11 0.11 -0.04 3.23 3.22 2rorA16 TRP 16 HB3 0.06 0.04 -0.13 -0.04 3.23 3.15 2rorA16 TRP 16 HD1 -0.01 0.04 -0.26 -0.04 7.22 6.95 2rorA16 TRP 16 HE1 -0.03 0.01 -0.10 -0.04 10.20 10.04 2rorA16 TRP 16 HE3 0.03 -0.02 -0.07 -0.04 7.59 7.50 2rorA16 TRP 16 HZ2 -0.00 -0.02 0.00 -0.04 7.44 7.38 2rorA16 TRP 16 HZ3 0.02 -0.00 -0.02 -0.04 7.13 7.09 2rorA16 TRP 16 HH2 0.02 -0.01 0.00 -0.04 7.19 7.15 2rorA16 GLU 17 H 0.21 0.12 0.10 -0.55 8.60 8.49 2rorA16 GLU 17 HA 0.10 0.04 0.34 -0.75 4.29 4.01 2rorA16 GLU 17 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2rorA16 GLU 17 HB3 0.01 -0.03 0.13 -0.04 1.99 2.07 2rorA16 GLU 17 HG2 -0.21 -0.16 0.08 -0.04 2.34 2.01 2rorA16 GLU 17 HG3 -0.22 0.20 -0.09 -0.04 2.34 2.19 2rorA16 GLY 18 H -0.03 -0.12 -0.63 -0.55 8.43 7.11 2rorA16 GLY 18 HA2 0.35 0.05 0.30 -0.51 4.01 4.20 2rorA16 GLY 18 HA3 0.05 0.20 0.82 -0.51 4.01 4.57 2rorA16 PRO 19 HA -0.06 0.04 0.44 -0.51 4.44 4.36 2rorA16 PRO 19 HB2 0.11 0.14 0.03 -0.04 2.28 2.51 2rorA16 PRO 19 HB3 0.38 -0.02 0.13 -0.04 2.02 2.46 2rorA16 PRO 19 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 2rorA16 PRO 19 HG3 0.15 0.01 0.08 -0.04 2.03 2.22 2rorA16 PRO 19 HD2 0.14 0.11 0.21 -0.04 3.68 4.10 2rorA16 PRO 19 HD3 0.50 0.13 0.18 -0.04 3.65 4.42 2rorA16 PRO 20 HA -0.06 0.07 0.41 -0.51 4.44 4.35 2rorA16 PRO 20 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 2rorA16 PRO 20 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 2rorA16 PRO 20 HG2 0.03 0.06 0.03 -0.04 2.03 2.11 2rorA16 PRO 20 HG3 -0.01 0.02 0.08 -0.04 2.03 2.07 2rorA16 PRO 20 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 2rorA16 PRO 20 HD3 -0.13 0.13 0.20 -0.04 3.65 3.80 2rorA16 GLN 21 H -0.02 0.06 0.13 -0.55 8.47 8.09 2rorA16 GLN 21 HA -0.05 0.04 0.33 -0.75 4.36 3.92 2rorA16 GLN 21 HB2 -0.02 0.04 0.12 -0.04 2.15 2.25 2rorA16 GLN 21 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2rorA16 GLN 21 HG2 -0.02 -0.06 -0.29 -0.04 2.40 1.98 2rorA16 GLN 21 HG3 -0.08 -0.01 -0.06 -0.04 2.39 2.19 2rorA16 GLN 21 HE21 0.10 -0.02 -0.09 -0.04 6.97 6.92 2rorA16 GLN 21 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.65 2rorA16 ASP 22 H -0.11 0.14 0.12 -0.55 8.40 8.01 2rorA16 ASP 22 HA -0.13 0.21 1.00 -0.75 4.63 4.96 2rorA16 ASP 22 HB2 -0.13 0.02 0.19 -0.04 2.71 2.74 2rorA16 ASP 22 HB3 -0.20 -0.12 0.08 -0.04 2.70 2.43 2rorA16 LEU 23 H -0.20 0.30 0.08 -0.55 8.37 7.99 2rorA16 LEU 23 HA -0.07 0.02 0.32 -0.75 4.35 3.87 2rorA16 LEU 23 HB2 -0.41 -0.01 0.08 -0.04 1.64 1.26 2rorA16 LEU 23 HB3 0.03 0.10 0.11 -0.04 1.64 1.84 2rorA16 LEU 23 HG 0.04 0.00 0.03 -0.04 1.64 1.67 2rorA16 LEU 23 HD13 0.38 0.02 -0.00 -0.04 0.93 1.28 2rorA16 LEU 23 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 2rorA16 SER 24 H -0.61 -0.04 -0.69 -0.55 8.46 6.58 2rorA16 SER 24 HA -0.28 0.05 0.24 -0.75 4.49 3.75 2rorA16 SER 24 HB2 -0.30 -0.04 0.03 -0.04 3.95 3.60 2rorA16 SER 24 HB3 -0.24 -0.03 0.00 -0.04 3.93 3.61 2rorA16 VAL 25 H -0.30 0.41 -0.21 -0.55 8.24 7.60 2rorA16 VAL 25 HA -0.21 -0.00 0.32 -0.75 4.13 3.49 2rorA16 VAL 25 HB -0.32 -0.03 0.01 -0.04 2.12 1.74 2rorA16 VAL 25 HG13 -0.21 0.02 0.09 -0.04 0.97 0.83 2rorA16 VAL 25 HG23 -0.74 -0.04 -0.03 -0.04 0.95 0.09 2rorA16 HIS 26 H -0.56 0.21 -0.28 -0.55 8.41 7.24 2rorA16 HIS 26 HA -0.41 -0.01 0.46 -0.75 4.63 3.92 2rorA16 HIS 26 HB2 -1.14 0.33 0.16 -0.04 3.26 2.57 2rorA16 HIS 26 HB3 -1.81 -0.14 0.14 -0.04 3.20 1.35 2rorA16 HIS 26 HD2 -0.32 0.03 0.02 -0.04 6.97 6.64 2rorA16 HIS 26 HE1 -0.19 -0.06 -0.03 -0.04 7.75 7.42 2rorA16 LEU 27 H -0.26 0.10 0.19 -0.55 8.37 7.86 2rorA16 LEU 27 HA -0.01 0.18 0.47 -0.75 4.35 4.23 2rorA16 LEU 27 HB2 0.09 -0.04 0.16 -0.04 1.64 1.81 2rorA16 LEU 27 HB3 0.14 -0.03 0.16 -0.04 1.64 1.87 2rorA16 LEU 27 HG 0.01 0.00 0.09 -0.04 1.64 1.70 2rorA16 LEU 27 HD13 0.10 0.05 0.03 -0.04 0.93 1.07 2rorA16 LEU 27 HD23 0.04 0.04 0.10 -0.04 0.89 1.03 2rorA16 TRP 28 H -0.70 0.07 -0.66 -0.55 7.97 6.13 2rorA16 TRP 28 HA 0.06 -0.00 1.03 -0.75 4.62 4.95 2rorA16 TRP 28 HB2 -0.13 -0.07 -0.02 -0.04 3.23 2.98 2rorA16 TRP 28 HB3 -0.38 -0.02 0.01 -0.04 3.23 2.80 2rorA16 TRP 28 HD1 0.13 0.07 -0.13 -0.04 7.22 7.25 2rorA16 TRP 28 HE1 0.13 0.04 -0.06 -0.04 10.20 10.27 2rorA16 TRP 28 HE3 0.02 -0.01 -0.15 -0.04 7.59 7.41 2rorA16 TRP 28 HZ2 -0.26 -0.01 0.03 -0.04 7.44 7.15 2rorA16 TRP 28 HZ3 -0.19 -0.00 -0.03 -0.04 7.13 6.87 2rorA16 TRP 28 HH2 -0.43 -0.09 -0.18 -0.04 7.19 6.44 2rorA16 TYR 29 H 0.11 0.23 0.18 -0.55 8.29 8.26 2rorA16 TYR 29 HA 0.14 0.10 0.71 -0.75 4.56 4.76 2rorA16 TYR 29 HB2 -0.08 0.25 -0.42 -0.04 3.06 2.77 2rorA16 TYR 29 HB3 -0.16 0.03 -0.06 -0.04 2.98 2.74 2rorA16 TYR 29 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.13 2rorA16 TYR 29 HE2 0.05 0.05 -0.07 -0.04 6.85 6.83 2rorA16 ALA 30 H 0.03 0.25 0.15 -0.55 8.40 8.29 2rorA16 ALA 30 HA -0.50 0.00 0.70 -0.75 4.34 3.78 2rorA16 ALA 30 HB3 -0.06 -0.10 -0.15 -0.04 1.41 1.07 2rorA16 GLY 31 H -0.49 0.09 0.09 -0.55 8.43 7.58 2rorA16 GLY 31 HA2 -0.02 0.13 0.47 -0.51 4.01 4.09 2rorA16 GLY 31 HA3 -0.12 0.04 0.43 -0.51 4.01 3.85 2rorA16 PRO 32 HA -0.02 0.32 0.42 -0.51 4.44 4.65 2rorA16 PRO 32 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.25 2rorA16 PRO 32 HB3 -0.02 0.06 0.02 -0.04 2.02 2.05 2rorA16 PRO 32 HG2 -0.01 0.00 -0.04 -0.04 2.03 1.94 2rorA16 PRO 32 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2rorA16 PRO 32 HD2 -0.02 0.05 0.20 -0.04 3.68 3.86 2rorA16 PRO 32 HD3 0.01 0.16 0.17 -0.04 3.65 3.94 2rorA16 MET 33 H -0.05 -0.10 -1.01 -0.55 8.47 6.76 2rorA16 MET 33 HA -0.02 -0.06 0.26 -0.75 4.52 3.95 2rorA16 MET 33 HB2 -0.06 -0.04 -0.00 -0.04 2.15 2.01 2rorA16 MET 33 HB3 -0.04 0.06 -0.13 -0.04 2.03 1.88 2rorA16 MET 33 HG2 0.01 0.19 -0.30 -0.04 2.63 2.49 2rorA16 MET 33 HG3 -0.00 -0.13 0.04 -0.04 2.56 2.43 2rorA16 MET 33 HE3 -0.04 -0.02 -0.12 -0.04 2.10 1.88 2rorA16 GLU 34 H 0.00 0.03 0.14 -0.55 8.60 8.22 2rorA16 GLU 34 HA 0.00 0.23 0.57 -0.75 4.29 4.34 2rorA16 GLU 34 HB2 0.00 -0.04 0.14 -0.04 2.09 2.15 2rorA16 GLU 34 HB3 0.00 0.10 0.12 -0.04 1.99 2.18 2rorA16 GLU 34 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2rorA16 GLU 34 HG3 0.01 -0.21 -0.18 -0.04 2.34 1.92 2rorA16 ARG 35 H 0.01 0.20 0.15 -0.55 8.46 8.27 2rorA16 ARG 35 HA 0.06 0.12 0.33 -0.75 4.34 4.10 2rorA16 ARG 35 HB2 -0.01 0.09 0.13 -0.04 1.90 2.06 2rorA16 ARG 35 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 2rorA16 ARG 35 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.63 2rorA16 ARG 35 HG3 0.03 -0.01 -0.32 -0.04 1.67 1.33 2rorA16 ARG 35 HD2 0.20 -0.12 -0.03 -0.04 3.22 3.24 2rorA16 ARG 35 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.13 2rorA16 ALA 36 H 0.02 0.13 -0.10 -0.55 8.40 7.91 2rorA16 ALA 36 HA 0.03 0.05 0.30 -0.75 4.34 3.97 2rorA16 ALA 36 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2rorA16 GLY 37 H 0.03 0.13 -0.82 -0.55 8.43 7.22 2rorA16 GLY 37 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 2rorA16 GLY 37 HA3 0.02 -0.02 0.22 -0.51 4.01 3.73 2rorA16 ALA 38 H 0.05 0.58 -0.20 -0.55 8.40 8.29 2rorA16 ALA 38 HA 0.06 0.12 0.60 -0.75 4.34 4.36 2rorA16 ALA 38 HB3 0.06 0.03 -0.02 -0.04 1.41 1.44 2rorA16 GLU 39 H 0.09 0.36 0.03 -0.55 8.60 8.53 2rorA16 GLU 39 HA 0.03 0.01 0.19 -0.75 4.29 3.76 2rorA16 GLU 39 HB2 0.06 -0.01 -0.01 -0.04 2.09 2.09 2rorA16 GLU 39 HB3 0.06 0.02 -0.06 -0.04 1.99 1.96 2rorA16 GLU 39 HG2 0.21 0.03 -0.04 -0.04 2.34 2.49 2rorA16 GLU 39 HG3 0.17 0.04 -0.07 -0.04 2.34 2.45 2rorA16 SER 40 H 0.04 0.31 -0.50 -0.55 8.46 7.77 2rorA16 SER 40 HA 0.02 -0.00 0.32 -0.75 4.49 4.08 2rorA16 SER 40 HB2 0.03 0.25 0.11 -0.04 3.95 4.29 2rorA16 SER 40 HB3 0.03 0.06 -0.04 -0.04 3.93 3.94 2rorA16 ILE 41 H 0.05 0.39 -0.31 -0.55 8.25 7.83 2rorA16 ILE 41 HA 0.03 0.02 0.43 -0.75 4.18 3.90 2rorA16 ILE 41 HB 0.08 0.02 0.21 -0.04 1.89 2.15 2rorA16 ILE 41 HG12 0.13 -0.06 0.08 -0.04 1.49 1.61 2rorA16 ILE 41 HG13 0.09 0.24 0.23 -0.04 1.21 1.73 2rorA16 ILE 41 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 2rorA16 ILE 41 HD13 0.25 -0.02 0.05 -0.04 0.88 1.11 2rorA16 LEU 42 H 0.04 0.28 -0.10 -0.55 8.37 8.04 2rorA16 LEU 42 HA 0.05 0.05 0.26 -0.75 4.35 3.95 2rorA16 LEU 42 HB2 0.01 0.01 -0.20 -0.04 1.64 1.43 2rorA16 LEU 42 HB3 0.04 -0.16 0.07 -0.04 1.64 1.54 2rorA16 LEU 42 HG 0.01 0.05 -0.32 -0.04 1.64 1.33 2rorA16 LEU 42 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.71 2rorA16 LEU 42 HD23 -0.01 -0.00 -0.38 -0.04 0.89 0.46 2rorA16 ALA 43 H 0.03 0.16 -1.13 -0.55 8.40 6.91 2rorA16 ALA 43 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 2rorA16 ALA 43 HB3 0.02 -0.03 0.02 -0.04 1.41 1.37 2rorA16 ASN 44 H 0.02 0.71 0.21 -0.55 8.53 8.92 2rorA16 ASN 44 HA 0.01 -0.02 0.48 -0.75 4.76 4.47 2rorA16 ASN 44 HB2 0.00 0.09 0.19 -0.04 2.88 3.13 2rorA16 ASN 44 HB3 -0.00 -0.08 0.05 -0.04 2.79 2.72 2rorA16 ASN 44 HD21 0.01 0.30 0.10 -0.04 7.03 7.40 2rorA16 ASN 44 HD22 0.01 -0.13 0.03 -0.04 7.74 7.62 2rorA16 ARG 45 H 0.01 0.60 -0.11 -0.55 8.46 8.40 2rorA16 ARG 45 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 2rorA16 ARG 45 HB2 0.02 0.12 -0.04 -0.04 1.90 1.96 2rorA16 ARG 45 HB3 0.04 -0.06 0.07 -0.04 1.80 1.80 2rorA16 ARG 45 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.59 2rorA16 ARG 45 HG3 -0.06 -0.05 0.04 -0.04 1.67 1.57 2rorA16 ARG 45 HD2 -0.03 -0.09 0.00 -0.04 3.22 3.06 2rorA16 ARG 45 HD3 -0.03 -0.07 0.01 -0.04 3.22 3.08 2rorA16 SER 46 H 0.03 0.04 0.10 -0.55 8.46 8.08 2rorA16 SER 46 HA 0.06 0.06 0.37 -0.75 4.49 4.22 2rorA16 SER 46 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 2rorA16 SER 46 HB3 0.20 0.00 -0.08 -0.04 3.93 4.01 2rorA16 ASP 47 H 0.12 0.07 0.15 -0.55 8.40 8.19 2rorA16 ASP 47 HA 0.09 0.13 0.55 -0.75 4.63 4.64 2rorA16 ASP 47 HB2 0.08 -0.02 0.04 -0.04 2.71 2.76 2rorA16 ASP 47 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 2rorA16 GLY 48 H 0.07 0.23 0.34 -0.55 8.43 8.53 2rorA16 GLY 48 HA2 -0.04 0.07 0.38 -0.51 4.01 3.92 2rorA16 GLY 48 HA3 -0.16 0.15 0.95 -0.51 4.01 4.44 2rorA16 THR 49 H 0.11 0.21 0.19 -0.55 8.28 8.24 2rorA16 THR 49 HA 0.23 0.27 0.58 -0.75 4.39 4.71 2rorA16 THR 49 HB 0.09 -0.16 0.08 -0.04 4.32 4.28 2rorA16 THR 49 HG23 0.06 0.06 -0.03 -0.04 1.22 1.27 2rorA16 PHE 50 H 0.04 0.64 0.37 -0.55 8.34 8.84 2rorA16 PHE 50 HA -0.03 0.34 0.73 -0.75 4.62 4.91 2rorA16 PHE 50 HB2 -0.12 -0.07 -0.06 -0.04 3.15 2.86 2rorA16 PHE 50 HB3 -0.10 0.06 -0.36 -0.04 3.06 2.63 2rorA16 PHE 50 HD2 -0.16 0.08 -0.31 -0.04 7.28 6.85 2rorA16 PHE 50 HE2 -0.47 0.02 -0.40 -0.04 7.38 6.48 2rorA16 PHE 50 HZ 0.03 0.01 -0.20 -0.04 7.32 7.12 2rorA16 LEU 51 H 0.11 0.32 0.20 -0.55 8.37 8.44 2rorA16 LEU 51 HA -0.12 0.00 0.46 -0.75 4.35 3.94 2rorA16 LEU 51 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.57 2rorA16 LEU 51 HB3 0.10 0.13 0.01 -0.04 1.64 1.85 2rorA16 LEU 51 HG 0.04 0.10 -0.24 -0.04 1.64 1.50 2rorA16 LEU 51 HD13 0.04 -0.06 -0.24 -0.04 0.93 0.63 2rorA16 LEU 51 HD23 0.14 0.01 -0.10 -0.04 0.89 0.89 2rorA16 VAL 52 H 0.18 0.11 -0.05 -0.55 8.24 7.93 2rorA16 VAL 52 HA 0.08 0.44 1.20 -0.75 4.13 5.09 2rorA16 VAL 52 HB 0.55 -0.05 0.04 -0.04 2.12 2.62 2rorA16 VAL 52 HG13 0.27 0.01 -0.08 -0.04 0.97 1.13 2rorA16 VAL 52 HG23 -0.49 0.02 -0.10 -0.04 0.95 0.34 2rorA16 ARG 53 H 0.15 0.60 0.33 -0.55 8.46 8.99 2rorA16 ARG 53 HA 0.09 0.50 0.95 -0.75 4.34 5.13 2rorA16 ARG 53 HB2 0.09 -0.12 -0.05 -0.04 1.90 1.79 2rorA16 ARG 53 HB3 0.05 0.12 0.05 -0.04 1.80 1.97 2rorA16 ARG 53 HG2 0.04 0.00 -0.27 -0.04 1.67 1.40 2rorA16 ARG 53 HG3 0.06 -0.09 -0.18 -0.04 1.67 1.42 2rorA16 ARG 53 HD2 0.03 0.21 -0.16 -0.04 3.22 3.26 2rorA16 ARG 53 HD3 0.04 -0.05 -0.18 -0.04 3.22 2.98 2rorA16 GLN 54 H 0.02 0.43 0.17 -0.55 8.47 8.55 2rorA16 GLN 54 HA -0.22 0.20 1.02 -0.75 4.36 4.60 2rorA16 GLN 54 HB2 -0.18 -0.01 -0.07 -0.04 2.15 1.85 2rorA16 GLN 54 HB3 -0.08 -0.12 -0.09 -0.04 2.02 1.68 2rorA16 GLN 54 HG2 -0.27 0.13 0.12 -0.04 2.40 2.34 2rorA16 GLN 54 HG3 -0.92 0.18 0.28 -0.04 2.39 1.89 2rorA16 GLN 54 HE21 -0.16 0.15 0.15 -0.04 6.97 7.07 2rorA16 GLN 54 HE22 -0.05 -0.13 0.05 -0.04 7.69 7.51 2rorA16 ARG 55 H -0.17 0.40 0.11 -0.55 8.46 8.24 2rorA16 ARG 55 HA -0.04 0.16 0.72 -0.75 4.34 4.43 2rorA16 ARG 55 HB2 -0.06 0.15 0.03 -0.04 1.90 1.97 2rorA16 ARG 55 HB3 -0.04 -0.28 0.04 -0.04 1.80 1.48 2rorA16 ARG 55 HG2 -0.02 0.03 -0.05 -0.04 1.67 1.59 2rorA16 ARG 55 HG3 -0.01 0.05 -0.16 -0.04 1.67 1.50 2rorA16 ARG 55 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 2rorA16 ARG 55 HD3 -0.02 -0.09 0.01 -0.04 3.22 3.08 2rorA16 VAL 56 H -0.03 0.13 0.14 -0.55 8.24 7.94 2rorA16 VAL 56 HA -0.03 0.23 0.68 -0.75 4.13 4.25 2rorA16 VAL 56 HB -0.01 0.03 0.09 -0.04 2.12 2.19 2rorA16 VAL 56 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.91 2rorA16 VAL 56 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 2rorA16 LYS 57 H -0.03 -0.04 -0.11 -0.55 8.42 7.70 2rorA16 LYS 57 HA -0.01 0.14 0.52 -0.75 4.32 4.21 2rorA16 LYS 57 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.84 2rorA16 LYS 57 HB3 -0.01 0.06 -0.05 -0.04 1.79 1.74 2rorA16 LYS 57 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 2rorA16 LYS 57 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2rorA16 LYS 57 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2rorA16 LYS 57 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2rorA16 LYS 57 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2rorA16 LYS 57 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2rorA16 ASP 58 H -0.04 0.07 -0.23 -0.55 8.40 7.67 2rorA16 ASP 58 HA -0.02 0.17 0.79 -0.75 4.63 4.81 2rorA16 ASP 58 HB2 -0.02 -0.03 -0.03 -0.04 2.71 2.59 2rorA16 ASP 58 HB3 -0.02 0.02 -0.10 -0.04 2.70 2.55 2rorA16 ALA 59 H -0.03 0.19 -0.03 -0.55 8.40 7.99 2rorA16 ALA 59 HA -0.07 0.13 0.32 -0.75 4.34 3.97 2rorA16 ALA 59 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2rorA16 ALA 60 H -0.02 0.02 -0.27 -0.55 8.40 7.58 2rorA16 ALA 60 HA 0.03 0.04 0.42 -0.75 4.34 4.08 2rorA16 ALA 60 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.45 2rorA16 GLU 61 H -0.21 0.62 0.45 -0.55 8.60 8.92 2rorA16 GLU 61 HA 0.04 0.09 0.58 -0.75 4.29 4.25 2rorA16 GLU 61 HB2 -0.05 0.11 -0.38 -0.04 2.09 1.73 2rorA16 GLU 61 HB3 -0.09 -0.17 0.02 -0.04 1.99 1.71 2rorA16 GLU 61 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 2rorA16 GLU 61 HG3 0.02 0.18 0.25 -0.04 2.34 2.75 2rorA16 PHE 62 H 0.20 0.40 0.30 -0.55 8.34 8.68 2rorA16 PHE 62 HA 0.08 0.29 1.08 -0.75 4.62 5.33 2rorA16 PHE 62 HB2 0.15 -0.09 0.02 -0.04 3.15 3.19 2rorA16 PHE 62 HB3 0.11 -0.02 0.19 -0.04 3.06 3.29 2rorA16 PHE 62 HD2 0.19 0.08 -0.15 -0.04 7.28 7.36 2rorA16 PHE 62 HE2 0.21 -0.04 -0.06 -0.04 7.38 7.46 2rorA16 PHE 62 HZ 0.16 -0.04 -0.02 -0.04 7.32 7.38 2rorA16 ALA 63 H 0.29 0.54 0.36 -0.55 8.40 9.05 2rorA16 ALA 63 HA 0.12 0.18 0.73 -0.75 4.34 4.61 2rorA16 ALA 63 HB3 0.09 0.01 -0.11 -0.04 1.41 1.37 2rorA16 ILE 64 H 0.05 0.39 0.21 -0.55 8.25 8.36 2rorA16 ILE 64 HA 0.02 0.48 1.18 -0.75 4.18 5.11 2rorA16 ILE 64 HB -0.04 -0.06 0.15 -0.04 1.89 1.90 2rorA16 ILE 64 HG12 -0.13 0.07 -0.11 -0.04 1.49 1.27 2rorA16 ILE 64 HG13 -0.00 -0.13 -0.43 -0.04 1.21 0.61 2rorA16 ILE 64 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.72 2rorA16 ILE 64 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 2rorA16 SER 65 H 0.01 0.30 0.10 -0.55 8.46 8.33 2rorA16 SER 65 HA -0.21 0.30 1.02 -0.75 4.49 4.84 2rorA16 SER 65 HB2 -0.04 -0.07 -0.04 -0.04 3.95 3.75 2rorA16 SER 65 HB3 -0.07 -0.05 -0.01 -0.04 3.93 3.77 2rorA16 ILE 66 H -0.15 0.43 0.18 -0.55 8.25 8.16 2rorA16 ILE 66 HA 0.03 0.28 0.96 -0.75 4.18 4.70 2rorA16 ILE 66 HB 0.05 -0.05 -0.07 -0.04 1.89 1.78 2rorA16 ILE 66 HG12 0.03 0.15 -0.11 -0.04 1.49 1.51 2rorA16 ILE 66 HG13 -0.06 -0.05 -0.26 -0.04 1.21 0.81 2rorA16 ILE 66 HG23 -0.09 -0.03 -0.14 -0.04 0.93 0.63 2rorA16 ILE 66 HD13 0.00 -0.01 -0.51 -0.04 0.88 0.33 2rorA16 LYS 67 H 0.04 0.40 0.15 -0.55 8.42 8.45 2rorA16 LYS 67 HA 0.01 0.02 0.65 -0.75 4.32 4.25 2rorA16 LYS 67 HB2 0.02 -0.10 -0.24 -0.04 1.87 1.51 2rorA16 LYS 67 HB3 0.05 -0.00 0.22 -0.04 1.79 2.02 2rorA16 LYS 67 HG2 0.04 0.37 -0.03 -0.04 1.46 1.79 2rorA16 LYS 67 HG3 0.05 -0.17 -0.42 -0.04 1.46 0.88 2rorA16 LYS 67 HD2 0.01 -0.02 -0.46 -0.04 1.69 1.18 2rorA16 LYS 67 HD3 0.01 0.06 -0.29 -0.04 1.68 1.42 2rorA16 LYS 67 HE2 -0.01 -0.17 -0.24 -0.04 2.99 2.53 2rorA16 LYS 67 HE3 -0.02 -0.09 -0.43 -0.04 2.99 2.41 2rorA16 TYR 68 H 0.04 0.77 0.28 -0.55 8.29 8.83 2rorA16 TYR 68 HA -0.02 -0.02 0.48 -0.75 4.56 4.25 2rorA16 TYR 68 HB2 -0.05 0.12 0.03 -0.04 3.06 3.12 2rorA16 TYR 68 HB3 -0.05 -0.01 -0.28 -0.04 2.98 2.61 2rorA16 TYR 68 HD2 -0.03 -0.03 -0.06 -0.04 7.15 6.99 2rorA16 TYR 68 HE2 -0.02 0.11 -0.07 -0.04 6.85 6.82 2rorA16 ASN 69 H -0.21 0.14 0.13 -0.55 8.53 8.05 2rorA16 ASN 69 HA -0.34 0.04 0.35 -0.75 4.76 4.05 2rorA16 ASN 69 HB2 -1.69 -0.04 -0.32 -0.04 2.88 0.79 2rorA16 ASN 69 HB3 -0.46 0.12 0.36 -0.04 2.79 2.77 2rorA16 ASN 69 HD21 -0.36 -0.04 0.05 -0.04 7.03 6.64 2rorA16 ASN 69 HD22 -0.14 0.01 0.02 -0.04 7.74 7.58 2rorA16 VAL 70 H -0.09 0.06 0.00 -0.55 8.24 7.66 2rorA16 VAL 70 HA -0.04 0.04 0.24 -0.75 4.13 3.62 2rorA16 VAL 70 HB -0.03 0.00 0.16 -0.04 2.12 2.21 2rorA16 VAL 70 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 2rorA16 VAL 70 HG23 -0.07 0.01 -0.17 -0.04 0.95 0.68 2rorA16 GLU 71 H -0.09 0.05 -1.02 -0.55 8.60 6.99 2rorA16 GLU 71 HA -0.01 0.04 0.52 -0.75 4.29 4.09 2rorA16 GLU 71 HB2 -0.08 0.19 -0.12 -0.04 2.09 2.04 2rorA16 GLU 71 HB3 -0.02 -0.03 -0.12 -0.04 1.99 1.78 2rorA16 GLU 71 HG2 -0.04 0.25 -0.11 -0.04 2.34 2.40 2rorA16 GLU 71 HG3 -0.03 -0.07 -0.03 -0.04 2.34 2.17 2rorA16 VAL 72 H 0.03 0.14 0.06 -0.55 8.24 7.92 2rorA16 VAL 72 HA -0.02 0.09 0.72 -0.75 4.13 4.17 2rorA16 VAL 72 HB 0.11 -0.06 0.07 -0.04 2.12 2.20 2rorA16 VAL 72 HG13 -0.22 0.03 -0.31 -0.04 0.97 0.42 2rorA16 VAL 72 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 2rorA16 LYS 73 H -0.05 0.68 0.37 -0.55 8.42 8.87 2rorA16 LYS 73 HA 0.15 0.13 0.75 -0.75 4.32 4.59 2rorA16 LYS 73 HB2 -0.01 0.03 0.07 -0.04 1.87 1.93 2rorA16 LYS 73 HB3 -0.00 -0.07 0.09 -0.04 1.79 1.76 2rorA16 LYS 73 HG2 0.07 0.14 -0.03 -0.04 1.46 1.60 2rorA16 LYS 73 HG3 0.19 -0.06 -0.06 -0.04 1.46 1.49 2rorA16 LYS 73 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.58 2rorA16 LYS 73 HD3 0.03 0.03 -0.22 -0.04 1.68 1.48 2rorA16 LYS 73 HE2 0.00 0.17 -0.09 -0.04 2.99 3.03 2rorA16 LYS 73 HE3 0.10 -0.13 -0.13 -0.04 2.99 2.79 2rorA16 HIS 74 H 0.11 0.22 0.20 -0.55 8.41 8.40 2rorA16 HIS 74 HA -0.03 0.23 0.77 -0.75 4.63 4.85 2rorA16 HIS 74 HB2 -0.04 -0.01 -0.06 -0.04 3.26 3.11 2rorA16 HIS 74 HB3 -0.01 -0.02 -0.06 -0.04 3.20 3.06 2rorA16 HIS 74 HD2 0.00 -0.03 -0.13 -0.04 6.97 6.77 2rorA16 HIS 74 HE1 -0.00 0.10 -0.16 -0.04 7.75 7.65 2rorA16 ILE 75 H 0.03 0.27 0.18 -0.55 8.25 8.18 2rorA16 ILE 75 HA -0.09 0.18 1.00 -0.75 4.18 4.52 2rorA16 ILE 75 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 2rorA16 ILE 75 HG12 -0.42 0.01 0.03 -0.04 1.49 1.06 2rorA16 ILE 75 HG13 -0.16 -0.05 -0.44 -0.04 1.21 0.51 2rorA16 ILE 75 HG23 0.26 0.03 -0.06 -0.04 0.93 1.11 2rorA16 ILE 75 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 2rorA16 LYS 76 H 0.06 0.17 0.20 -0.55 8.42 8.30 2rorA16 LYS 76 HA 0.07 0.15 0.80 -0.75 4.32 4.59 2rorA16 LYS 76 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 2rorA16 LYS 76 HB3 0.08 0.01 0.18 -0.04 1.79 2.01 2rorA16 LYS 76 HG2 0.05 -0.00 -0.05 -0.04 1.46 1.42 2rorA16 LYS 76 HG3 0.08 -0.00 -0.43 -0.04 1.46 1.07 2rorA16 LYS 76 HD2 0.06 0.04 0.01 -0.04 1.69 1.76 2rorA16 LYS 76 HD3 0.04 -0.03 0.01 -0.04 1.68 1.67 2rorA16 LYS 76 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.88 2rorA16 LYS 76 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2rorA16 ILE 77 H 0.10 0.43 0.28 -0.55 8.25 8.52 2rorA16 ILE 77 HA 0.13 0.12 0.87 -0.75 4.18 4.55 2rorA16 ILE 77 HB 0.22 0.02 0.02 -0.04 1.89 2.11 2rorA16 ILE 77 HG12 0.11 0.02 -0.29 -0.04 1.49 1.29 2rorA16 ILE 77 HG13 0.12 -0.02 -0.44 -0.04 1.21 0.84 2rorA16 ILE 77 HG23 0.21 0.03 -0.23 -0.04 0.93 0.90 2rorA16 ILE 77 HD13 0.09 -0.03 -0.30 -0.04 0.88 0.60 2rorA16 MET 78 H 0.10 0.45 0.17 -0.55 8.47 8.65 2rorA16 MET 78 HA 0.04 0.12 0.68 -0.75 4.52 4.61 2rorA16 MET 78 HB2 0.06 0.16 0.06 -0.04 2.15 2.38 2rorA16 MET 78 HB3 0.03 -0.04 0.06 -0.04 2.03 2.04 2rorA16 MET 78 HG2 0.04 -0.03 -0.03 -0.04 2.63 2.58 2rorA16 MET 78 HG3 0.07 -0.01 -0.02 -0.04 2.56 2.56 2rorA16 MET 78 HE3 0.08 -0.00 -0.24 -0.04 2.10 1.89 2rorA16 THR 79 H -0.02 0.22 0.19 -0.55 8.28 8.12 2rorA16 THR 79 HA -0.16 0.20 0.63 -0.75 4.39 4.31 2rorA16 THR 79 HB -0.28 -0.11 -0.01 -0.04 4.32 3.88 2rorA16 THR 79 HG23 -0.29 0.02 -0.23 -0.04 1.22 0.69 2rorA16 ALA 80 H -0.09 0.17 -0.07 -0.55 8.40 7.87 2rorA16 ALA 80 HA -0.03 0.19 0.97 -0.75 4.34 4.72 2rorA16 ALA 80 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 2rorA16 GLU 81 H -0.02 0.21 0.10 -0.55 8.60 8.34 2rorA16 GLU 81 HA -0.01 0.03 0.33 -0.75 4.29 3.89 2rorA16 GLU 81 HB2 -0.00 0.13 -0.09 -0.04 2.09 2.09 2rorA16 GLU 81 HB3 0.00 0.03 0.18 -0.04 1.99 2.16 2rorA16 GLU 81 HG2 -0.01 0.00 0.07 -0.04 2.34 2.37 2rorA16 GLU 81 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2rorA16 GLY 82 H -0.06 0.01 -0.29 -0.55 8.43 7.55 2rorA16 GLY 82 HA2 -0.03 -0.03 0.26 -0.51 4.01 3.69 2rorA16 GLY 82 HA3 0.03 0.13 0.61 -0.51 4.01 4.28 2rorA16 LEU 83 H -0.11 -0.18 -0.36 -0.55 8.37 7.17 2rorA16 LEU 83 HA 0.18 0.41 0.86 -0.75 4.35 5.05 2rorA16 LEU 83 HB2 -0.01 -0.25 0.18 -0.04 1.64 1.52 2rorA16 LEU 83 HB3 0.08 -0.02 0.16 -0.04 1.64 1.81 2rorA16 LEU 83 HG 0.03 0.08 -0.19 -0.04 1.64 1.52 2rorA16 LEU 83 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.82 2rorA16 LEU 83 HD23 0.07 0.04 0.11 -0.04 0.89 1.06 2rorA16 TYR 84 H 0.26 0.43 -0.02 -0.55 8.29 8.41 2rorA16 TYR 84 HA 0.08 0.43 0.77 -0.75 4.56 5.09 2rorA16 TYR 84 HB2 0.03 -0.08 -0.39 -0.04 3.06 2.58 2rorA16 TYR 84 HB3 0.00 0.02 -0.17 -0.04 2.98 2.79 2rorA16 TYR 84 HD2 0.07 0.06 -0.46 -0.04 7.15 6.78 2rorA16 TYR 84 HE2 0.10 0.18 -0.08 -0.04 6.85 7.01 2rorA16 ARG 85 H 0.14 0.74 0.15 -0.55 8.46 8.94 2rorA16 ARG 85 HA 0.33 0.02 0.58 -0.75 4.34 4.52 2rorA16 ARG 85 HB2 0.15 0.38 0.21 -0.04 1.90 2.60 2rorA16 ARG 85 HB3 0.18 -0.13 -0.09 -0.04 1.80 1.72 2rorA16 ARG 85 HG2 0.08 -0.13 -0.20 -0.04 1.67 1.38 2rorA16 ARG 85 HG3 0.09 -0.05 -0.22 -0.04 1.67 1.44 2rorA16 ARG 85 HD2 0.04 0.26 -0.06 -0.04 3.22 3.42 2rorA16 ARG 85 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 2rorA16 ILE 86 H 0.22 0.14 0.14 -0.55 8.25 8.20 2rorA16 ILE 86 HA 0.15 0.15 0.89 -0.75 4.18 4.62 2rorA16 ILE 86 HB 0.27 0.05 0.19 -0.04 1.89 2.36 2rorA16 ILE 86 HG12 0.25 -0.02 0.05 -0.04 1.49 1.73 2rorA16 ILE 86 HG13 0.12 0.02 -0.13 -0.04 1.21 1.18 2rorA16 ILE 86 HG23 0.18 0.02 -0.02 -0.04 0.93 1.06 2rorA16 ILE 86 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.90 2rorA16 THR 87 H 0.12 0.10 0.07 -0.55 8.28 8.02 2rorA16 THR 87 HA 0.06 0.23 0.89 -0.75 4.39 4.82 2rorA16 THR 87 HB 0.00 -0.16 0.13 -0.04 4.32 4.26 2rorA16 THR 87 HG23 -0.06 0.08 -0.10 -0.04 1.22 1.10 2rorA16 GLU 88 H 0.03 0.14 0.15 -0.55 8.60 8.36 2rorA16 GLU 88 HA 0.02 0.16 0.47 -0.75 4.29 4.18 2rorA16 GLU 88 HB2 0.01 0.05 0.03 -0.04 2.09 2.13 2rorA16 GLU 88 HB3 0.02 0.01 0.07 -0.04 1.99 2.04 2rorA16 GLU 88 HG2 0.01 -0.16 0.15 -0.04 2.34 2.31 2rorA16 GLU 88 HG3 0.00 0.06 -0.11 -0.04 2.34 2.25 2rorA16 LYS 89 H -0.00 -0.05 -0.06 -0.55 8.42 7.75 2rorA16 LYS 89 HA -0.03 0.13 0.48 -0.75 4.32 4.15 2rorA16 LYS 89 HB2 -0.02 -0.08 0.10 -0.04 1.87 1.82 2rorA16 LYS 89 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.75 2rorA16 LYS 89 HG2 -0.02 0.04 0.01 -0.04 1.46 1.46 2rorA16 LYS 89 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.35 2rorA16 LYS 89 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2rorA16 LYS 89 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2rorA16 LYS 89 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2rorA16 LYS 89 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 2rorA16 LYS 90 H -0.03 -0.09 -0.15 -0.55 8.42 7.60 2rorA16 LYS 90 HA -0.17 0.19 0.71 -0.75 4.32 4.30 2rorA16 LYS 90 HB2 -0.07 0.03 0.00 -0.04 1.87 1.80 2rorA16 LYS 90 HB3 0.01 -0.12 0.03 -0.04 1.79 1.68 2rorA16 LYS 90 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 2rorA16 LYS 90 HG3 -0.60 0.06 -0.08 -0.04 1.46 0.80 2rorA16 LYS 90 HD2 -0.72 0.05 0.01 -0.04 1.69 0.99 2rorA16 LYS 90 HD3 -0.29 0.04 0.05 -0.04 1.68 1.43 2rorA16 LYS 90 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2rorA16 LYS 90 HE3 0.11 0.01 -0.05 -0.04 2.99 3.02 2rorA16 ALA 91 H -0.44 0.25 0.19 -0.55 8.40 7.86 2rorA16 ALA 91 HA 0.06 0.05 0.65 -0.75 4.34 4.35 2rorA16 ALA 91 HB3 -0.06 0.02 -0.16 -0.04 1.41 1.17 2rorA16 PHE 92 H 0.25 0.35 0.23 -0.55 8.34 8.61 2rorA16 PHE 92 HA -0.10 0.18 0.86 -0.75 4.62 4.81 2rorA16 PHE 92 HB2 0.01 0.16 0.03 -0.04 3.15 3.32 2rorA16 PHE 92 HB3 -0.08 -0.20 0.15 -0.04 3.06 2.89 2rorA16 PHE 92 HD2 -0.15 0.06 -0.06 -0.04 7.28 7.10 2rorA16 PHE 92 HE2 -0.39 -0.04 -0.10 -0.04 7.38 6.80 2rorA16 PHE 92 HZ -0.30 0.02 -0.06 -0.04 7.32 6.95 2rorA16 ARG 93 H 0.14 0.07 0.19 -0.55 8.46 8.31 2rorA16 ARG 93 HA 0.12 0.22 0.81 -0.75 4.34 4.74 2rorA16 ARG 93 HB2 0.05 -0.08 0.12 -0.04 1.90 1.95 2rorA16 ARG 93 HB3 0.06 0.07 0.08 -0.04 1.80 1.97 2rorA16 ARG 93 HG2 0.01 -0.08 0.00 -0.04 1.67 1.56 2rorA16 ARG 93 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 2rorA16 ARG 93 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2rorA16 ARG 93 HD3 0.03 0.05 -0.06 -0.04 3.22 3.20 2rorA16 GLY 94 H 0.06 0.01 0.16 -0.55 8.43 8.12 2rorA16 GLY 94 HA2 -0.21 0.36 0.81 -0.51 4.01 4.46 2rorA16 GLY 94 HA3 -0.14 0.00 0.28 -0.51 4.01 3.65 2rorA16 LEU 95 H -1.43 0.26 0.06 -0.55 8.37 6.72 2rorA16 LEU 95 HA -0.48 0.11 0.29 -0.75 4.35 3.51 2rorA16 LEU 95 HB2 -0.69 0.09 0.02 -0.04 1.64 1.02 2rorA16 LEU 95 HB3 -0.56 -0.03 0.08 -0.04 1.64 1.09 2rorA16 LEU 95 HG -0.05 -0.01 -0.35 -0.04 1.64 1.19 2rorA16 LEU 95 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.66 2rorA16 LEU 95 HD23 -0.66 0.02 -0.05 -0.04 0.89 0.16 2rorA16 THR 96 H -0.23 0.08 -0.20 -0.55 8.28 7.38 2rorA16 THR 96 HA 0.15 0.12 0.34 -0.75 4.39 4.25 2rorA16 THR 96 HB -0.01 -0.10 0.09 -0.04 4.32 4.25 2rorA16 THR 96 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 2rorA16 GLU 97 H -0.03 0.09 -0.12 -0.55 8.60 8.00 2rorA16 GLU 97 HA 0.07 0.09 0.28 -0.75 4.29 3.98 2rorA16 GLU 97 HB2 0.06 -0.04 0.11 -0.04 2.09 2.19 2rorA16 GLU 97 HB3 0.09 0.09 0.01 -0.04 1.99 2.14 2rorA16 GLU 97 HG2 0.02 -0.09 0.08 -0.04 2.34 2.31 2rorA16 GLU 97 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2rorA16 LEU 98 H -0.18 0.34 -0.38 -0.55 8.37 7.60 2rorA16 LEU 98 HA -1.20 0.01 0.29 -0.75 4.35 2.70 2rorA16 LEU 98 HB2 -0.61 0.03 0.01 -0.04 1.64 1.03 2rorA16 LEU 98 HB3 -0.38 0.21 0.02 -0.04 1.64 1.45 2rorA16 LEU 98 HG -1.68 -0.03 -0.02 -0.04 1.64 -0.13 2rorA16 LEU 98 HD13 -0.22 0.00 -0.28 -0.04 0.93 0.40 2rorA16 LEU 98 HD23 -0.13 0.01 -0.26 -0.04 0.89 0.47 2rorA16 VAL 99 H -0.16 0.54 -0.31 -0.55 8.24 7.76 2rorA16 VAL 99 HA -0.16 0.06 0.67 -0.75 4.13 3.94 2rorA16 VAL 99 HB -0.07 0.06 0.18 -0.04 2.12 2.25 2rorA16 VAL 99 HG13 -0.62 -0.03 -0.12 -0.04 0.97 0.17 2rorA16 VAL 99 HG23 -0.84 0.06 -0.04 -0.04 0.95 0.09 2rorA16 GLU 100 H 0.09 0.68 0.13 -0.55 8.60 8.95 2rorA16 GLU 100 HA 0.13 0.06 0.36 -0.75 4.29 4.08 2rorA16 GLU 100 HB2 0.12 -0.05 -0.04 -0.04 2.09 2.08 2rorA16 GLU 100 HB3 0.12 0.03 0.07 -0.04 1.99 2.17 2rorA16 GLU 100 HG2 0.31 -0.04 -0.01 -0.04 2.34 2.57 2rorA16 GLU 100 HG3 0.17 -0.07 -0.06 -0.04 2.34 2.34 2rorA16 PHE 101 H 0.10 0.15 -1.01 -0.55 8.34 7.03 2rorA16 PHE 101 HA -0.00 0.13 0.72 -0.75 4.62 4.72 2rorA16 PHE 101 HB2 0.06 -0.06 -0.05 -0.04 3.15 3.06 2rorA16 PHE 101 HB3 -0.07 0.08 0.04 -0.04 3.06 3.07 2rorA16 PHE 101 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.12 2rorA16 PHE 101 HE2 -0.07 -0.01 -0.06 -0.04 7.38 7.20 2rorA16 PHE 101 HZ -0.07 -0.00 -0.05 -0.04 7.32 7.16 2rorA16 TYR 102 H -0.02 0.32 0.01 -0.55 8.29 8.05 2rorA16 TYR 102 HA -0.33 0.12 0.46 -0.75 4.56 4.05 2rorA16 TYR 102 HB2 -0.22 0.11 0.29 -0.04 3.06 3.19 2rorA16 TYR 102 HB3 -0.25 -0.14 0.03 -0.04 2.98 2.58 2rorA16 TYR 102 HD2 -0.16 0.20 0.07 -0.04 7.15 7.22 2rorA16 TYR 102 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.70 2rorA16 GLN 103 H -0.09 0.37 -0.21 -0.55 8.47 8.00 2rorA16 GLN 103 HA -0.17 0.07 0.21 -0.75 4.36 3.71 2rorA16 GLN 103 HB2 -0.03 0.05 -0.14 -0.04 2.15 1.99 2rorA16 GLN 103 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 2rorA16 GLN 103 HG2 -0.17 0.04 -0.02 -0.04 2.40 2.21 2rorA16 GLN 103 HG3 -0.09 0.22 0.05 -0.04 2.39 2.53 2rorA16 GLN 103 HE21 0.24 0.02 -0.14 -0.04 6.97 7.05 2rorA16 GLN 103 HE22 0.31 -0.06 -0.07 -0.04 7.69 7.83 2rorA16 GLN 104 H -0.20 0.24 -1.07 -0.55 8.47 6.89 2rorA16 GLN 104 HA -0.10 0.13 0.82 -0.75 4.36 4.45 2rorA16 GLN 104 HB2 -0.20 0.16 0.08 -0.04 2.15 2.15 2rorA16 GLN 104 HB3 -0.14 -0.08 -0.01 -0.04 2.02 1.75 2rorA16 GLN 104 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.29 2rorA16 GLN 104 HG3 -0.04 -0.03 0.01 -0.04 2.39 2.29 2rorA16 GLN 104 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 2rorA16 GLN 104 HE22 0.02 -0.03 -0.09 -0.04 7.69 7.55 2rorA16 ASN 105 H -0.35 0.23 0.12 -0.55 8.53 7.99 2rorA16 ASN 105 HA -0.17 0.09 0.93 -0.75 4.76 4.86 2rorA16 ASN 105 HB2 -0.53 -0.07 0.08 -0.04 2.88 2.31 2rorA16 ASN 105 HB3 -0.17 -0.02 -0.01 -0.04 2.79 2.55 2rorA16 ASN 105 HD21 -1.70 0.39 -0.05 -0.04 7.03 5.63 2rorA16 ASN 105 HD22 -1.21 -0.06 -0.06 -0.04 7.74 6.37 2rorA16 SER 106 H -0.08 0.17 0.05 -0.55 8.46 8.06 2rorA16 SER 106 HA -0.11 0.02 0.16 -0.75 4.49 3.79 2rorA16 SER 106 HB2 -0.08 0.11 0.03 -0.04 3.95 3.96 2rorA16 SER 106 HB3 -0.06 -0.01 0.04 -0.04 3.93 3.86 2rorA16 LEU 107 H -0.17 0.24 -0.14 -0.55 8.37 7.75 2rorA16 LEU 107 HA -0.14 0.03 0.38 -0.75 4.35 3.86 2rorA16 LEU 107 HB2 -0.19 0.26 0.11 -0.04 1.64 1.78 2rorA16 LEU 107 HB3 -0.09 -0.12 0.10 -0.04 1.64 1.50 2rorA16 LEU 107 HG -0.53 -0.03 0.15 -0.04 1.64 1.20 2rorA16 LEU 107 HD13 -0.31 0.05 -0.00 -0.04 0.93 0.62 2rorA16 LEU 107 HD23 -1.23 -0.02 0.06 -0.04 0.89 -0.35 2rorA16 LYS 108 H -0.08 -0.12 -0.78 -0.55 8.42 6.89 2rorA16 LYS 108 HA 0.01 0.32 0.32 -0.75 4.32 4.21 2rorA16 LYS 108 HB2 -0.02 0.04 0.01 -0.04 1.87 1.86 2rorA16 LYS 108 HB3 -0.06 -0.16 0.03 -0.04 1.79 1.56 2rorA16 LYS 108 HG2 -0.04 -0.10 -0.16 -0.04 1.46 1.13 2rorA16 LYS 108 HG3 -0.02 0.06 -0.54 -0.04 1.46 0.92 2rorA16 LYS 108 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2rorA16 LYS 108 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.56 2rorA16 LYS 108 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2rorA16 LYS 108 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 2rorA16 ASP 109 H -0.01 0.51 -0.41 -0.55 8.40 7.95 2rorA16 ASP 109 HA -0.01 -0.00 0.29 -0.75 4.63 4.15 2rorA16 ASP 109 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 2rorA16 ASP 109 HB3 0.05 -0.08 -0.05 -0.04 2.70 2.58 2rorA16 CYS 110 H -0.06 0.19 -0.29 -0.55 8.50 7.79 2rorA16 CYS 110 HA -0.12 0.10 0.73 -0.75 4.58 4.54 2rorA16 CYS 110 HB2 -0.65 -0.01 0.15 -0.04 2.97 2.42 2rorA16 CYS 110 HB3 -0.48 -0.07 0.01 -0.04 2.97 2.38 2rorA16 PHE 111 H -0.26 0.29 0.14 -0.55 8.34 7.96 2rorA16 PHE 111 HA 0.02 0.08 0.66 -0.75 4.62 4.62 2rorA16 PHE 111 HB2 -0.03 0.09 0.00 -0.04 3.15 3.17 2rorA16 PHE 111 HB3 0.00 -0.18 0.11 -0.04 3.06 2.95 2rorA16 PHE 111 HD2 -0.03 0.04 0.03 -0.04 7.28 7.28 2rorA16 PHE 111 HE2 -0.00 0.01 0.03 -0.04 7.38 7.37 2rorA16 PHE 111 HZ 0.05 0.03 0.06 -0.04 7.32 7.41 2rorA16 LYS 112 H 0.18 -0.01 0.15 -0.55 8.42 8.19 2rorA16 LYS 112 HA 0.06 0.32 0.68 -0.75 4.32 4.63 2rorA16 LYS 112 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2rorA16 LYS 112 HB3 0.06 -0.07 0.05 -0.04 1.79 1.79 2rorA16 LYS 112 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 2rorA16 LYS 112 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 2rorA16 LYS 112 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 2rorA16 LYS 112 HD3 0.04 0.14 -0.07 -0.04 1.68 1.74 2rorA16 LYS 112 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2rorA16 LYS 112 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2rorA16 SER 113 H 0.09 -0.02 0.07 -0.55 8.46 8.06 2rorA16 SER 113 HA 0.10 0.10 0.35 -0.75 4.49 4.29 2rorA16 SER 113 HB2 0.03 -0.08 0.14 -0.04 3.95 4.00 2rorA16 SER 113 HB3 0.09 0.06 -0.05 -0.04 3.93 3.99 2rorA16 LEU 114 H 0.09 -0.01 -0.27 -0.55 8.37 7.63 2rorA16 LEU 114 HA -0.09 0.06 0.36 -0.75 4.35 3.93 2rorA16 LEU 114 HB2 0.11 -0.04 -0.02 -0.04 1.64 1.65 2rorA16 LEU 114 HB3 -0.07 0.03 -0.03 -0.04 1.64 1.52 2rorA16 LEU 114 HG -0.06 0.00 -0.05 -0.04 1.64 1.50 2rorA16 LEU 114 HD13 -0.07 0.04 -0.10 -0.04 0.93 0.76 2rorA16 LEU 114 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2rorA16 ASP 115 H -0.37 0.31 0.22 -0.55 8.40 8.01 2rorA16 ASP 115 HA -0.10 0.15 0.62 -0.75 4.63 4.55 2rorA16 ASP 115 HB2 0.00 0.16 0.05 -0.04 2.71 2.88 2rorA16 ASP 115 HB3 -0.10 -0.05 0.11 -0.04 2.70 2.62 2rorA16 THR 116 H -0.33 0.14 -0.59 -0.55 8.28 6.95 2rorA16 THR 116 HA -0.21 0.17 0.67 -0.75 4.39 4.27 2rorA16 THR 116 HB -0.38 0.03 -0.21 -0.04 4.32 3.72 2rorA16 THR 116 HG23 -0.50 -0.01 -0.20 -0.04 1.22 0.47 2rorA16 THR 117 H -0.20 0.24 0.07 -0.55 8.28 7.84 2rorA16 THR 117 HA -0.28 0.09 0.84 -0.75 4.39 4.29 2rorA16 THR 117 HB -0.15 0.07 -0.25 -0.04 4.32 3.94 2rorA16 THR 117 HG23 -0.14 0.00 -0.19 -0.04 1.22 0.85 2rorA16 LEU 118 H -0.40 0.07 -0.08 -0.55 8.37 7.42 2rorA16 LEU 118 HA -0.60 0.03 0.22 -0.75 4.35 3.24 2rorA16 LEU 118 HB2 -0.70 0.02 0.03 -0.04 1.64 0.95 2rorA16 LEU 118 HB3 -2.72 0.01 -0.15 -0.04 1.64 -1.27 2rorA16 LEU 118 HG -0.52 -0.05 0.03 -0.04 1.64 1.06 2rorA16 LEU 118 HD13 -0.65 0.01 -0.00 -0.04 0.93 0.25 2rorA16 LEU 118 HD23 -0.76 0.00 -0.10 -0.04 0.89 -0.01 2rorA16 GLN 119 H -0.26 0.28 0.24 -0.55 8.47 8.19 2rorA16 GLN 119 HA -0.35 0.11 0.68 -0.75 4.36 4.05 2rorA16 GLN 119 HB2 -0.86 0.10 0.16 -0.04 2.15 1.52 2rorA16 GLN 119 HB3 -1.37 -0.06 0.05 -0.04 2.02 0.60 2rorA16 GLN 119 HG2 -0.30 0.20 0.18 -0.04 2.40 2.44 2rorA16 GLN 119 HG3 -0.32 -0.06 0.15 -0.04 2.39 2.13 2rorA16 GLN 119 HE21 -0.17 -0.05 0.05 -0.04 6.97 6.75 2rorA16 GLN 119 HE22 -0.14 -0.04 0.03 -0.04 7.69 7.50 2rorA16 PHE 120 H -0.03 0.39 0.06 -0.55 8.34 8.21 2rorA16 PHE 120 HA 0.23 0.16 0.74 -0.75 4.62 4.99 2rorA16 PHE 120 HB2 0.08 -0.01 -0.07 -0.04 3.15 3.11 2rorA16 PHE 120 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.04 2rorA16 PHE 120 HD2 0.07 0.06 -0.20 -0.04 7.28 7.17 2rorA16 PHE 120 HE2 0.03 0.04 -0.09 -0.04 7.38 7.32 2rorA16 PHE 120 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.25 2rorA16 PRO 121 HA -1.43 0.10 0.32 -0.51 4.44 2.93 2rorA16 PRO 121 HB2 0.13 0.08 -0.10 -0.04 2.28 2.35 2rorA16 PRO 121 HB3 0.17 -0.05 -0.10 -0.04 2.02 2.00 2rorA16 PRO 121 HG2 0.14 0.02 -0.13 -0.04 2.03 2.02 2rorA16 PRO 121 HG3 0.28 -0.00 -0.01 -0.04 2.03 2.25 2rorA16 PRO 121 HD2 0.30 0.06 -0.15 -0.04 3.68 3.84 2rorA16 PRO 121 HD3 0.45 0.15 -0.02 -0.04 3.65 4.19 2rorA16 PHE 122 H 0.12 -0.03 0.31 -0.55 8.34 8.18 2rorA16 PHE 122 HA -0.03 0.13 0.62 -0.75 4.62 4.59 2rorA16 PHE 122 HB2 -0.01 -0.01 0.18 -0.04 3.15 3.26 2rorA16 PHE 122 HB3 0.05 -0.24 0.37 -0.04 3.06 3.20 2rorA16 PHE 122 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.19 2rorA16 PHE 122 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.33 2rorA16 PHE 122 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 2rorA16 LYS 123 H 0.29 0.54 0.33 -0.55 8.42 9.02 2rorA16 LYS 123 HA 0.04 0.00 0.48 -0.75 4.32 4.09 2rorA16 LYS 123 HB2 0.11 0.02 0.39 -0.04 1.87 2.35 2rorA16 LYS 123 HB3 0.07 -0.03 0.08 -0.04 1.79 1.86 2rorA16 LYS 123 HG2 0.40 -0.14 0.03 -0.04 1.46 1.70 2rorA16 LYS 123 HG3 0.10 0.07 0.06 -0.04 1.46 1.65 2rorA16 LYS 123 HD2 0.11 0.06 -0.00 -0.04 1.69 1.82 2rorA16 LYS 123 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 2rorA16 LYS 123 HE2 0.50 -0.03 -0.01 -0.04 2.99 3.40 2rorA16 LYS 123 HE3 0.19 -0.05 0.00 -0.04 2.99 3.10 2rorA16 GLU 124 H 0.07 0.18 0.05 -0.55 8.60 8.35 2rorA16 GLU 124 HA -0.02 0.12 0.33 -0.75 4.29 3.96 2rorA16 GLU 124 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 2rorA16 GLU 124 HB3 -0.02 0.09 -0.32 -0.04 1.99 1.70 2rorA16 GLU 124 HG2 0.02 -0.12 -0.07 -0.04 2.34 2.13 2rorA16 GLU 124 HG3 0.02 0.37 -0.31 -0.04 2.34 2.38 2rorA16 PRO 125 HA 0.24 0.10 0.48 -0.51 4.44 4.75 2rorA16 PRO 125 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2rorA16 PRO 125 HB3 -0.04 0.07 0.10 -0.04 2.02 2.10 2rorA16 PRO 125 HG2 -0.12 -0.02 -0.05 -0.04 2.03 1.80 2rorA16 PRO 125 HG3 -0.40 0.04 0.02 -0.04 2.03 1.65 2rorA16 PRO 125 HD2 -0.07 0.09 0.18 -0.04 3.68 3.85 2rorA16 PRO 125 HD3 -0.09 0.17 0.10 -0.04 3.65 3.79 2rorA16 GLU 126 H 0.18 0.28 0.18 -0.55 8.60 8.69 2rorA16 GLU 126 HA 0.06 0.07 0.93 -0.75 4.29 4.60 2rorA16 GLU 126 HB2 0.10 0.02 -0.04 -0.04 2.09 2.13 2rorA16 GLU 126 HB3 0.12 0.03 0.11 -0.04 1.99 2.21 2rorA16 GLU 126 HG2 0.06 -0.03 -0.48 -0.04 2.34 1.85 2rorA16 GLU 126 HG3 0.06 -0.02 0.00 -0.04 2.34 2.35 2rorA16 LYS 127 H 0.03 -0.03 0.08 -0.55 8.42 7.96 2rorA16 LYS 127 HA 0.04 0.26 0.88 -0.75 4.32 4.75 2rorA16 LYS 127 HB2 0.01 0.03 -0.02 -0.04 1.87 1.86 2rorA16 LYS 127 HB3 0.01 0.06 -0.12 -0.04 1.79 1.70 2rorA16 LYS 127 HG2 0.01 -0.08 0.10 -0.04 1.46 1.44 2rorA16 LYS 127 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2rorA16 LYS 127 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2rorA16 LYS 127 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 2rorA16 LYS 127 HE2 -0.03 0.01 -0.18 -0.04 2.99 2.75 2rorA16 LYS 127 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2rorA16 ARG 128 H 0.02 -0.02 0.13 -0.55 8.46 8.03 2rorA16 ARG 128 HA 0.01 0.19 0.63 -0.75 4.34 4.42 2rorA16 ARG 128 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 2rorA16 ARG 128 HB3 0.01 -0.12 0.21 -0.04 1.80 1.86 2rorA16 ARG 128 HG2 0.01 0.01 -0.21 -0.04 1.67 1.44 2rorA16 ARG 128 HG3 0.01 0.03 0.02 -0.04 1.67 1.68 2rorA16 ARG 128 HD2 0.00 -0.00 0.02 -0.04 3.22 3.21 2rorA16 ARG 128 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2rorA16 THR 129 H 0.02 0.01 0.09 -0.55 8.28 7.86 2rorA16 THR 129 HA 0.02 0.00 0.34 -0.75 4.39 3.99 2rorA16 THR 129 HB 0.02 0.04 0.03 -0.04 4.32 4.37 2rorA16 THR 129 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 2rorA16 ILE 130 H 0.02 0.17 0.26 -0.55 8.25 8.15 2rorA16 ILE 130 HA 0.03 0.01 0.51 -0.75 4.18 3.98 2rorA16 ILE 130 HB 0.03 0.12 -0.32 -0.04 1.89 1.69 2rorA16 ILE 130 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 2rorA16 ILE 130 HG13 0.03 0.02 -0.08 -0.04 1.21 1.14 2rorA16 ILE 130 HG23 0.02 0.00 0.02 -0.04 0.93 0.93 2rorA16 ILE 130 HD13 0.02 -0.04 -0.38 -0.04 0.88 0.44 2rorA16 SER 131 H 0.02 0.29 0.12 -0.55 8.46 8.34 2rorA16 SER 131 HA 0.02 0.10 0.55 -0.75 4.49 4.40 2rorA16 SER 131 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.79 2rorA16 SER 131 HB3 0.01 0.15 -0.16 -0.04 3.93 3.89 2rorA16 ARG 132 H 0.01 0.15 0.10 -0.55 8.46 8.17 2rorA16 ARG 132 HA 0.02 0.14 0.52 -0.75 4.34 4.26 2rorA16 ARG 132 HB2 0.01 -0.05 0.18 -0.04 1.90 2.00 2rorA16 ARG 132 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2rorA16 ARG 132 HG2 0.01 -0.02 0.02 -0.04 1.67 1.65 2rorA16 ARG 132 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 2rorA16 ARG 132 HD2 0.01 -0.00 0.02 -0.04 3.22 3.21 2rorA16 ARG 132 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 2rorA16 SER 133 H 0.01 0.10 -0.01 -0.55 8.46 8.01 2rorA16 SER 133 HA 0.01 0.18 0.91 -0.75 4.49 4.84 2rorA16 SER 133 HB2 0.01 0.02 -0.01 -0.04 3.95 3.93 2rorA16 SER 133 HB3 0.01 -0.00 0.19 -0.04 3.93 4.08 2rorA16 GLY 134 H 0.01 0.24 -0.10 -0.55 8.43 8.04 2rorA16 GLY 134 HA2 0.01 0.17 0.61 -0.51 4.01 4.29 2rorA16 GLY 134 HA3 0.01 0.08 0.32 -0.51 4.01 3.92 2rorA16 PRO 135 HA 0.00 0.18 0.35 -0.51 4.44 4.46 2rorA16 PRO 135 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 2rorA16 PRO 135 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 2rorA16 PRO 135 HG2 0.01 0.04 -0.06 -0.04 2.03 1.98 2rorA16 PRO 135 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 2rorA16 PRO 135 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2rorA16 PRO 135 HD3 0.01 0.14 0.13 -0.04 3.65 3.89 2rorA16 SER 136 H 0.01 -0.06 -0.94 -0.55 8.46 6.93 2rorA16 SER 136 HA 0.01 0.01 0.23 -0.75 4.49 3.99 2rorA16 SER 136 HB2 0.01 -0.08 -0.02 -0.04 3.95 3.83 2rorA16 SER 136 HB3 0.01 0.04 -0.10 -0.04 3.93 3.84 2rorA16 SER 137 H 0.00 0.18 -0.44 -0.55 8.46 7.66 2rorA16 SER 137 HA 0.00 0.11 0.89 -0.75 4.49 4.74 2rorA16 SER 137 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2rorA16 SER 137 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.82 2rorA16 GLY 138 H 0.00 0.11 0.06 -0.55 8.43 8.05 2rorA16 GLY 138 HA2 -0.00 0.12 0.32 -0.51 4.01 3.94 2rorA16 GLY 138 HA3 -0.00 0.11 0.15 -0.51 4.01 3.76