============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 -10.425 -10.387 3.993 -99.200 -91.000 PHE 15 1.000 -3.733 0.639 -5.416 -99.200 -91.000 HIS 23 0.900 1.838 4.118 -3.334 -99.200 -91.000 HIS 31 0.900 9.605 3.000 -8.420 -99.200 -91.000 HIS 38 0.900 3.017 -6.290 -10.201 -99.200 -91.000 PHE 41 1.000 -0.266 -7.976 -0.189 -99.200 -91.000 HIS 44 0.900 11.963 -8.097 5.386 -99.200 -91.000 TYR 51 0.840 9.785 6.867 -5.025 -99.200 -91.000 TYR 53 0.840 10.074 2.731 0.122 -99.200 -91.000 TRP 64 1.040 5.024 -3.629 3.341 -99.200 -91.000 TRP6 64 1.020 3.960 -2.149 4.893 -99.200 -91.000 TYR 72 0.840 1.881 1.763 6.247 -99.200 -91.000 TYR 79 0.840 2.894 -0.411 11.663 -99.200 -91.000 PHE 87 1.000 -5.696 7.191 1.095 -99.200 -91.000 TYR 102 0.840 -6.655 -4.477 -8.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orlA13 THR -5 HA 0.08 -0.06 0.14 -0.75 4.39 3.79 2orlA13 THR -5 HB 0.05 0.03 0.16 -0.04 4.32 4.52 2orlA13 THR -5 HG23 0.05 -0.02 0.03 -0.04 1.22 1.24 2orlA13 GLU -4 H 0.07 0.16 -0.06 -0.55 8.60 8.22 2orlA13 GLU -4 HA 0.06 0.22 0.83 -0.75 4.29 4.64 2orlA13 GLU -4 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 2orlA13 GLU -4 HB3 0.03 -0.09 0.12 -0.04 1.99 2.01 2orlA13 GLU -4 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 2orlA13 GLU -4 HG3 0.01 0.00 0.04 -0.04 2.34 2.36 2orlA13 PHE -3 H 0.19 0.18 -0.64 -0.55 8.34 7.52 2orlA13 PHE -3 HA 0.02 0.01 0.42 -0.75 4.62 4.31 2orlA13 PHE -3 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.10 2orlA13 PHE -3 HB3 0.01 0.05 -0.04 -0.04 3.06 3.04 2orlA13 PHE -3 HD2 0.01 0.02 -0.13 -0.04 7.28 7.14 2orlA13 PHE -3 HE2 0.00 0.07 -0.01 -0.04 7.38 7.41 2orlA13 PHE -3 HZ -0.00 -0.07 -0.06 -0.04 7.32 7.14 2orlA13 LYS -2 H -1.11 0.16 0.07 -0.55 8.42 6.99 2orlA13 LYS -2 HA -0.35 0.04 0.54 -0.75 4.32 3.79 2orlA13 LYS -2 HB2 -0.18 0.08 -0.25 -0.04 1.87 1.48 2orlA13 LYS -2 HB3 -0.21 0.01 0.02 -0.04 1.79 1.58 2orlA13 LYS -2 HG2 -0.11 0.00 0.03 -0.04 1.46 1.35 2orlA13 LYS -2 HG3 -0.11 0.02 0.16 -0.04 1.46 1.48 2orlA13 LYS -2 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2orlA13 LYS -2 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.56 2orlA13 LYS -2 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2orlA13 LYS -2 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.92 2orlA13 ALA -1 H -0.29 0.13 0.08 -0.55 8.40 7.77 2orlA13 ALA -1 HA -0.17 -0.04 0.38 -0.75 4.34 3.77 2orlA13 ALA -1 HB3 0.00 0.03 0.09 -0.04 1.41 1.48 2orlA13 GLY 1 H 0.01 0.02 0.12 -0.55 8.43 8.03 2orlA13 GLY 1 HA2 -0.04 0.24 0.72 -0.51 4.01 4.42 2orlA13 GLY 1 HA3 0.01 -0.12 0.46 -0.51 4.01 3.85 2orlA13 SER 2 H 0.03 0.13 0.18 -0.55 8.46 8.25 2orlA13 SER 2 HA 0.03 0.16 0.60 -0.75 4.49 4.53 2orlA13 SER 2 HB2 -0.00 -0.10 0.01 -0.04 3.95 3.82 2orlA13 SER 2 HB3 0.01 0.06 0.06 -0.04 3.93 4.02 2orlA13 ALA 3 H 0.06 0.28 0.10 -0.55 8.40 8.29 2orlA13 ALA 3 HA 0.23 0.04 0.32 -0.75 4.34 4.18 2orlA13 ALA 3 HB3 0.11 0.06 0.11 -0.04 1.41 1.65 2orlA13 LYS 4 H 0.01 0.11 -0.24 -0.55 8.42 7.74 2orlA13 LYS 4 HA -0.07 0.14 0.46 -0.75 4.32 4.09 2orlA13 LYS 4 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 2orlA13 LYS 4 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 2orlA13 LYS 4 HG2 -0.04 -0.01 0.17 -0.04 1.46 1.54 2orlA13 LYS 4 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2orlA13 LYS 4 HD2 -0.01 0.03 0.02 -0.04 1.69 1.67 2orlA13 LYS 4 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2orlA13 LYS 4 HE2 -0.03 0.01 0.04 -0.04 2.99 2.98 2orlA13 LYS 4 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2orlA13 LYS 5 H -0.04 0.52 -0.36 -0.55 8.42 7.98 2orlA13 LYS 5 HA -0.05 0.22 0.83 -0.75 4.32 4.57 2orlA13 LYS 5 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2orlA13 LYS 5 HB3 -0.02 -0.08 0.11 -0.04 1.79 1.77 2orlA13 LYS 5 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.37 2orlA13 LYS 5 HG3 -0.02 0.06 0.00 -0.04 1.46 1.46 2orlA13 LYS 5 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2orlA13 LYS 5 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 2orlA13 LYS 5 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2orlA13 LYS 5 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2orlA13 GLY 6 H -0.03 0.32 0.14 -0.55 8.43 8.32 2orlA13 GLY 6 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 2orlA13 GLY 6 HA3 0.03 0.11 0.17 -0.51 4.01 3.82 2orlA13 ALA 7 H -0.46 0.25 -0.37 -0.55 8.40 7.26 2orlA13 ALA 7 HA -1.08 0.01 0.32 -0.75 4.34 2.84 2orlA13 ALA 7 HB3 -0.70 0.04 0.02 -0.04 1.41 0.73 2orlA13 THR 8 H -0.15 0.26 -0.24 -0.55 8.28 7.59 2orlA13 THR 8 HA -0.05 0.06 0.37 -0.75 4.39 4.02 2orlA13 THR 8 HB -0.03 0.01 -0.04 -0.04 4.32 4.22 2orlA13 THR 8 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 2orlA13 LEU 9 H -0.03 0.27 -0.33 -0.55 8.37 7.74 2orlA13 LEU 9 HA 0.02 0.09 0.33 -0.75 4.35 4.03 2orlA13 LEU 9 HB2 0.05 0.06 0.17 -0.04 1.64 1.88 2orlA13 LEU 9 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2orlA13 LEU 9 HG -0.01 0.14 0.03 -0.04 1.64 1.76 2orlA13 LEU 9 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.87 2orlA13 LEU 9 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2orlA13 PHE 10 H 0.13 0.56 0.07 -0.55 8.34 8.55 2orlA13 PHE 10 HA -0.04 -0.02 0.43 -0.75 4.62 4.24 2orlA13 PHE 10 HB2 0.04 0.04 0.14 -0.04 3.15 3.33 2orlA13 PHE 10 HB3 0.01 0.12 0.12 -0.04 3.06 3.27 2orlA13 PHE 10 HD2 0.01 0.04 -0.19 -0.04 7.28 7.10 2orlA13 PHE 10 HE2 -0.09 0.01 -0.17 -0.04 7.38 7.09 2orlA13 PHE 10 HZ -0.18 0.04 -0.17 -0.04 7.32 6.96 2orlA13 LYS 11 H 0.11 0.60 -0.32 -0.55 8.42 8.26 2orlA13 LYS 11 HA 0.15 -0.02 0.41 -0.75 4.32 4.10 2orlA13 LYS 11 HB2 0.03 0.30 0.11 -0.04 1.87 2.27 2orlA13 LYS 11 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 2orlA13 LYS 11 HG2 0.04 0.02 0.09 -0.04 1.46 1.56 2orlA13 LYS 11 HG3 0.10 -0.07 0.07 -0.04 1.46 1.53 2orlA13 LYS 11 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2orlA13 LYS 11 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 2orlA13 LYS 11 HE2 0.09 -0.08 -0.02 -0.04 2.99 2.94 2orlA13 LYS 11 HE3 -0.06 0.18 -0.04 -0.04 2.99 3.03 2orlA13 THR 12 H 0.01 0.24 -0.51 -0.55 8.28 7.47 2orlA13 THR 12 HA 0.01 0.11 0.71 -0.75 4.39 4.46 2orlA13 THR 12 HB 0.01 0.13 -0.08 -0.04 4.32 4.34 2orlA13 THR 12 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 2orlA13 ARG 13 H -0.05 -0.07 0.07 -0.55 8.46 7.87 2orlA13 ARG 13 HA 0.10 0.20 0.86 -0.75 4.34 4.75 2orlA13 ARG 13 HB2 -0.06 0.01 0.01 -0.04 1.90 1.81 2orlA13 ARG 13 HB3 0.08 -0.05 -0.03 -0.04 1.80 1.77 2orlA13 ARG 13 HG2 0.05 0.06 -0.20 -0.04 1.67 1.53 2orlA13 ARG 13 HG3 0.08 -0.11 -0.07 -0.04 1.67 1.53 2orlA13 ARG 13 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.20 2orlA13 ARG 13 HD3 0.24 -0.04 0.03 -0.04 3.22 3.41 2orlA13 CYS 14 H -0.29 0.31 0.35 -0.55 8.50 8.33 2orlA13 CYS 14 HA -0.39 0.18 0.87 -0.75 4.58 4.49 2orlA13 CYS 14 HB2 -2.12 0.06 0.07 -0.04 2.97 0.95 2orlA13 CYS 14 HB3 -0.94 -0.02 0.06 -0.04 2.97 2.03 2orlA13 LEU 15 H -0.16 0.45 0.26 -0.55 8.37 8.38 2orlA13 LEU 15 HA 0.07 0.08 0.26 -0.75 4.35 4.00 2orlA13 LEU 15 HB2 0.08 -0.10 0.16 -0.04 1.64 1.74 2orlA13 LEU 15 HB3 0.01 0.06 -0.08 -0.04 1.64 1.59 2orlA13 LEU 15 HG 0.03 0.05 -0.07 -0.04 1.64 1.61 2orlA13 LEU 15 HD13 0.10 -0.02 0.04 -0.04 0.93 1.02 2orlA13 LEU 15 HD23 0.03 0.07 0.07 -0.04 0.89 1.02 2orlA13 GLN 16 H -0.04 0.02 -0.50 -0.55 8.47 7.40 2orlA13 GLN 16 HA -0.01 0.05 0.22 -0.75 4.36 3.86 2orlA13 GLN 16 HB2 -0.01 0.02 -0.07 -0.04 2.15 2.05 2orlA13 GLN 16 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 2orlA13 GLN 16 HG2 -0.04 -0.19 -0.49 -0.04 2.40 1.64 2orlA13 GLN 16 HG3 -0.02 -0.01 -0.15 -0.04 2.39 2.17 2orlA13 GLN 16 HE21 0.06 -0.05 -0.06 -0.04 6.97 6.88 2orlA13 GLN 16 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 2orlA13 CYS 17 H -0.07 0.22 -0.35 -0.55 8.50 7.75 2orlA13 CYS 17 HA -0.09 0.08 0.96 -0.75 4.58 4.78 2orlA13 CYS 17 HB2 -0.33 0.01 -0.12 -0.04 2.97 2.49 2orlA13 CYS 17 HB3 -0.16 -0.10 -0.06 -0.04 2.97 2.61 2orlA13 HIS 18 H -0.02 0.30 0.09 -0.55 8.41 8.24 2orlA13 HIS 18 HA -0.07 0.26 0.47 -0.75 4.63 4.54 2orlA13 HIS 18 HB2 -0.12 0.04 -0.09 -0.04 3.26 3.06 2orlA13 HIS 18 HB3 0.07 -0.11 -0.04 -0.04 3.20 3.07 2orlA13 HIS 18 HD2 -0.23 -0.00 0.01 -0.04 6.97 6.69 2orlA13 HIS 18 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.61 2orlA13 THR 19 H 0.17 0.22 0.07 -0.55 8.28 8.20 2orlA13 THR 19 HA 0.08 0.10 0.80 -0.75 4.39 4.61 2orlA13 THR 19 HB -0.05 0.08 0.06 -0.04 4.32 4.37 2orlA13 THR 19 HG23 -0.03 0.07 -0.17 -0.04 1.22 1.04 2orlA13 VAL 20 H 0.05 0.18 0.11 -0.55 8.24 8.04 2orlA13 VAL 20 HA -0.24 0.06 0.55 -0.75 4.13 3.75 2orlA13 VAL 20 HB -0.10 0.00 0.07 -0.04 2.12 2.05 2orlA13 VAL 20 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.74 2orlA13 VAL 20 HG23 -0.88 -0.00 -0.01 -0.04 0.95 0.02 2orlA13 GLU 21 H -0.14 0.02 -0.02 -0.55 8.60 7.91 2orlA13 GLU 21 HA -0.90 0.26 0.78 -0.75 4.29 3.68 2orlA13 GLU 21 HB2 -0.26 -0.06 0.12 -0.04 2.09 1.85 2orlA13 GLU 21 HB3 -0.31 0.10 0.04 -0.04 1.99 1.77 2orlA13 GLU 21 HG2 -0.10 0.09 0.00 -0.04 2.34 2.29 2orlA13 GLU 21 HG3 -0.11 -0.02 0.02 -0.04 2.34 2.18 2orlA13 LYS 22 H -0.30 0.18 0.10 -0.55 8.42 7.85 2orlA13 LYS 22 HA -0.03 0.25 0.77 -0.75 4.32 4.56 2orlA13 LYS 22 HB2 0.31 -0.02 0.09 -0.04 1.87 2.21 2orlA13 LYS 22 HB3 0.06 0.03 0.16 -0.04 1.79 2.00 2orlA13 LYS 22 HG2 0.04 0.02 0.07 -0.04 1.46 1.54 2orlA13 LYS 22 HG3 0.09 -0.01 -0.05 -0.04 1.46 1.45 2orlA13 LYS 22 HD2 0.15 0.05 -0.02 -0.04 1.69 1.83 2orlA13 LYS 22 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 2orlA13 LYS 22 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 2orlA13 LYS 22 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 2orlA13 GLY 23 H -0.09 -0.03 -0.31 -0.55 8.43 7.45 2orlA13 GLY 23 HA2 -0.03 0.21 0.70 -0.51 4.01 4.38 2orlA13 GLY 23 HA3 -0.04 -0.02 0.24 -0.51 4.01 3.67 2orlA13 GLY 24 H -0.07 -0.06 -0.09 -0.55 8.43 7.66 2orlA13 GLY 24 HA2 -0.04 0.14 0.57 -0.51 4.01 4.17 2orlA13 GLY 24 HA3 -0.05 -0.03 0.24 -0.51 4.01 3.67 2orlA13 PRO 25 HA -0.07 0.03 0.32 -0.51 4.44 4.21 2orlA13 PRO 25 HB2 0.02 0.14 -0.05 -0.04 2.28 2.35 2orlA13 PRO 25 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 2orlA13 PRO 25 HG2 -0.01 0.03 0.01 -0.04 2.03 2.03 2orlA13 PRO 25 HG3 0.00 0.01 0.06 -0.04 2.03 2.07 2orlA13 PRO 25 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2orlA13 PRO 25 HD3 -0.02 0.22 0.22 -0.04 3.65 4.02 2orlA13 HIS 26 H 0.01 0.07 0.11 -0.55 8.41 8.06 2orlA13 HIS 26 HA -0.18 0.01 0.36 -0.75 4.63 4.07 2orlA13 HIS 26 HB2 0.03 0.01 0.10 -0.04 3.26 3.37 2orlA13 HIS 26 HB3 -0.56 0.05 -0.07 -0.04 3.20 2.58 2orlA13 HIS 26 HD2 0.06 0.02 0.01 -0.04 6.97 7.01 2orlA13 HIS 26 HE1 0.06 -0.13 -0.16 -0.04 7.75 7.47 2orlA13 LYS 27 H -0.15 0.27 0.16 -0.55 8.42 8.15 2orlA13 LYS 27 HA -0.00 0.15 0.81 -0.75 4.32 4.53 2orlA13 LYS 27 HB2 -0.04 0.09 -0.04 -0.04 1.87 1.84 2orlA13 LYS 27 HB3 -0.07 0.31 0.24 -0.04 1.79 2.23 2orlA13 LYS 27 HG2 -0.03 -0.26 0.24 -0.04 1.46 1.37 2orlA13 LYS 27 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 2orlA13 LYS 27 HD2 -0.02 0.07 0.12 -0.04 1.69 1.82 2orlA13 LYS 27 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 2orlA13 LYS 27 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2orlA13 LYS 27 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.81 2orlA13 VAL 28 H -0.06 0.20 0.26 -0.55 8.24 8.10 2orlA13 VAL 28 HA 0.02 0.05 0.45 -0.75 4.13 3.90 2orlA13 VAL 28 HB -0.08 -0.05 0.14 -0.04 2.12 2.08 2orlA13 VAL 28 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.95 2orlA13 VAL 28 HG23 -0.02 0.02 0.13 -0.04 0.95 1.04 2orlA13 GLY 29 H -0.23 0.49 -0.27 -0.55 8.43 7.88 2orlA13 GLY 29 HA2 -0.27 0.12 0.70 -0.51 4.01 4.05 2orlA13 GLY 29 HA3 -0.81 -0.10 0.00 -0.51 4.01 2.59 2orlA13 PRO 30 HA -0.38 0.09 0.34 -0.51 4.44 3.98 2orlA13 PRO 30 HB2 0.20 0.08 -0.07 -0.04 2.28 2.45 2orlA13 PRO 30 HB3 -0.11 0.07 0.01 -0.04 2.02 1.94 2orlA13 PRO 30 HG2 0.30 0.00 -0.07 -0.04 2.03 2.22 2orlA13 PRO 30 HG3 -0.03 0.00 0.00 -0.04 2.03 1.96 2orlA13 PRO 30 HD2 0.00 0.03 0.14 -0.04 3.68 3.81 2orlA13 PRO 30 HD3 -0.05 0.21 0.12 -0.04 3.65 3.89 2orlA13 ASN 31 H 0.30 0.10 0.07 -0.55 8.53 8.46 2orlA13 ASN 31 HA 0.02 0.07 0.61 -0.75 4.76 4.71 2orlA13 ASN 31 HB2 -0.37 0.08 0.06 -0.04 2.88 2.61 2orlA13 ASN 31 HB3 0.03 -0.05 0.08 -0.04 2.79 2.81 2orlA13 ASN 31 HD21 -0.12 -0.00 0.04 -0.04 7.03 6.91 2orlA13 ASN 31 HD22 -0.05 0.42 0.10 -0.04 7.74 8.16 2orlA13 LEU 32 H 0.00 0.42 0.26 -0.55 8.37 8.51 2orlA13 LEU 32 HA -0.11 0.09 0.50 -0.75 4.35 4.08 2orlA13 LEU 32 HB2 -0.10 0.08 0.07 -0.04 1.64 1.65 2orlA13 LEU 32 HB3 -0.25 -0.08 0.06 -0.04 1.64 1.33 2orlA13 LEU 32 HG -0.26 0.10 -0.03 -0.04 1.64 1.42 2orlA13 LEU 32 HD13 -0.38 -0.02 -0.06 -0.04 0.93 0.42 2orlA13 LEU 32 HD23 -0.34 0.00 -0.18 -0.04 0.89 0.34 2orlA13 HIS 33 H 0.03 0.14 -0.14 -0.55 8.41 7.90 2orlA13 HIS 33 HA -0.17 0.03 0.38 -0.75 4.63 4.11 2orlA13 HIS 33 HB2 -0.11 0.10 -0.32 -0.04 3.26 2.89 2orlA13 HIS 33 HB3 -0.08 -0.00 -0.11 -0.04 3.20 2.97 2orlA13 HIS 33 HD2 -0.16 0.01 0.04 -0.04 6.97 6.82 2orlA13 HIS 33 HE1 -0.05 0.01 0.02 -0.04 7.75 7.69 2orlA13 GLY 34 H -0.20 0.11 0.33 -0.55 8.43 8.12 2orlA13 GLY 34 HA2 -0.16 0.04 0.29 -0.51 4.01 3.66 2orlA13 GLY 34 HA3 -0.17 0.20 0.72 -0.51 4.01 4.25 2orlA13 ILE 35 H -0.22 0.36 0.10 -0.55 8.25 7.94 2orlA13 ILE 35 HA 0.02 0.16 0.50 -0.75 4.18 4.11 2orlA13 ILE 35 HB -0.01 -0.03 0.02 -0.04 1.89 1.83 2orlA13 ILE 35 HG12 -0.61 -0.01 0.12 -0.04 1.49 0.96 2orlA13 ILE 35 HG13 -0.64 -0.07 -0.12 -0.04 1.21 0.34 2orlA13 ILE 35 HG23 -0.07 -0.00 -0.11 -0.04 0.93 0.71 2orlA13 ILE 35 HD13 -0.54 -0.03 0.03 -0.04 0.88 0.30 2orlA13 PHE 36 H -0.20 -0.00 -0.14 -0.55 8.34 7.45 2orlA13 PHE 36 HA 0.06 0.08 0.34 -0.75 4.62 4.35 2orlA13 PHE 36 HB2 -0.05 -0.01 0.08 -0.04 3.15 3.14 2orlA13 PHE 36 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.99 2orlA13 PHE 36 HD2 -0.01 0.10 -0.15 -0.04 7.28 7.17 2orlA13 PHE 36 HE2 -0.04 -0.03 -0.24 -0.04 7.38 7.03 2orlA13 PHE 36 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 2orlA13 GLY 37 H 0.22 0.48 0.36 -0.55 8.43 8.94 2orlA13 GLY 37 HA2 0.01 -0.06 0.29 -0.51 4.01 3.74 2orlA13 GLY 37 HA3 0.03 0.11 0.67 -0.51 4.01 4.30 2orlA13 ARG 38 H 0.08 0.47 0.18 -0.55 8.46 8.63 2orlA13 ARG 38 HA -0.19 0.13 0.83 -0.75 4.34 4.35 2orlA13 ARG 38 HB2 0.08 0.13 0.06 -0.04 1.90 2.13 2orlA13 ARG 38 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 2orlA13 ARG 38 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.61 2orlA13 ARG 38 HG3 0.01 0.01 -0.31 -0.04 1.67 1.33 2orlA13 ARG 38 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2orlA13 ARG 38 HD3 0.03 0.19 0.01 -0.04 3.22 3.41 2orlA13 HIS 39 H -0.07 0.11 0.09 -0.55 8.41 7.98 2orlA13 HIS 39 HA -0.30 0.31 0.30 -0.75 4.63 4.19 2orlA13 HIS 39 HB2 -0.11 0.02 -0.07 -0.04 3.26 3.06 2orlA13 HIS 39 HB3 -0.17 -0.02 -0.09 -0.04 3.20 2.87 2orlA13 HIS 39 HD2 -0.12 0.29 -0.06 -0.04 6.97 7.03 2orlA13 HIS 39 HE1 -0.03 0.00 0.00 -0.04 7.75 7.68 2orlA13 SER 40 H -0.41 0.15 0.04 -0.55 8.46 7.69 2orlA13 SER 40 HA 0.16 -0.04 0.37 -0.75 4.49 4.23 2orlA13 SER 40 HB2 -0.15 0.27 0.08 -0.04 3.95 4.11 2orlA13 SER 40 HB3 0.07 -0.07 0.09 -0.04 3.93 3.97 2orlA13 GLY 41 H -0.21 0.04 0.14 -0.55 8.43 7.85 2orlA13 GLY 41 HA2 -2.42 -0.06 0.27 -0.51 4.01 1.30 2orlA13 GLY 41 HA3 -0.51 0.13 0.53 -0.51 4.01 3.65 2orlA13 GLN 42 H -0.09 0.05 0.02 -0.55 8.47 7.90 2orlA13 GLN 42 HA 0.05 0.25 0.82 -0.75 4.36 4.73 2orlA13 GLN 42 HB2 0.08 0.03 0.01 -0.04 2.15 2.23 2orlA13 GLN 42 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 2orlA13 GLN 42 HG2 0.03 0.04 -0.13 -0.04 2.40 2.30 2orlA13 GLN 42 HG3 0.03 0.16 -0.40 -0.04 2.39 2.14 2orlA13 GLN 42 HE21 0.19 0.08 -0.05 -0.04 6.97 7.15 2orlA13 GLN 42 HE22 0.36 -0.01 0.05 -0.04 7.69 8.05 2orlA13 ALA 43 H 0.51 0.00 -0.15 -0.55 8.40 8.22 2orlA13 ALA 43 HA 0.26 0.08 0.32 -0.75 4.34 4.25 2orlA13 ALA 43 HB3 0.39 0.00 0.02 -0.04 1.41 1.78 2orlA13 GLU 44 H 0.21 0.17 0.14 -0.55 8.60 8.57 2orlA13 GLU 44 HA 0.13 0.07 0.48 -0.75 4.29 4.22 2orlA13 GLU 44 HB2 0.14 -0.01 0.21 -0.04 2.09 2.39 2orlA13 GLU 44 HB3 0.10 0.00 0.11 -0.04 1.99 2.16 2orlA13 GLU 44 HG2 0.07 -0.00 0.06 -0.04 2.34 2.42 2orlA13 GLU 44 HG3 0.09 0.11 0.07 -0.04 2.34 2.57 2orlA13 GLY 45 H 0.09 0.35 0.35 -0.55 8.43 8.68 2orlA13 GLY 45 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2orlA13 GLY 45 HA3 0.11 0.15 0.74 -0.51 4.01 4.50 2orlA13 TYR 46 H -0.02 0.38 0.06 -0.55 8.29 8.17 2orlA13 TYR 46 HA -0.25 0.12 0.68 -0.75 4.56 4.35 2orlA13 TYR 46 HB2 -1.37 0.03 -0.34 -0.04 3.06 1.35 2orlA13 TYR 46 HB3 -0.40 -0.11 -0.08 -0.04 2.98 2.35 2orlA13 TYR 46 HD2 -0.35 0.00 -0.08 -0.04 7.15 6.68 2orlA13 TYR 46 HE2 -0.15 0.00 -0.08 -0.04 6.85 6.58 2orlA13 SER 47 H -0.75 0.15 0.11 -0.55 8.46 7.42 2orlA13 SER 47 HA -0.02 0.12 0.66 -0.75 4.49 4.50 2orlA13 SER 47 HB2 -0.26 0.03 -0.06 -0.04 3.95 3.61 2orlA13 SER 47 HB3 -0.10 0.02 0.10 -0.04 3.93 3.91 2orlA13 TYR 48 H 0.14 0.17 0.18 -0.55 8.29 8.23 2orlA13 TYR 48 HA 0.07 0.14 0.72 -0.75 4.56 4.73 2orlA13 TYR 48 HB2 0.06 0.09 0.07 -0.04 3.06 3.24 2orlA13 TYR 48 HB3 0.09 -0.09 0.10 -0.04 2.98 3.04 2orlA13 TYR 48 HD2 0.13 0.04 -0.06 -0.04 7.15 7.22 2orlA13 TYR 48 HE2 0.18 -0.01 -0.06 -0.04 6.85 6.92 2orlA13 THR 49 H 0.24 0.05 0.14 -0.55 8.28 8.16 2orlA13 THR 49 HA 0.07 0.21 0.63 -0.75 4.39 4.54 2orlA13 THR 49 HB 0.09 -0.11 -0.05 -0.04 4.32 4.20 2orlA13 THR 49 HG23 0.07 0.10 0.02 -0.04 1.22 1.38 2orlA13 ASP 50 H 0.05 0.22 0.15 -0.55 8.40 8.27 2orlA13 ASP 50 HA 0.03 0.10 0.33 -0.75 4.63 4.34 2orlA13 ASP 50 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2orlA13 ASP 50 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 2orlA13 ALA 51 H 0.06 0.02 -0.31 -0.55 8.40 7.63 2orlA13 ALA 51 HA 0.03 0.17 0.40 -0.75 4.34 4.18 2orlA13 ALA 51 HB3 0.06 0.02 -0.09 -0.04 1.41 1.35 2orlA13 ASN 52 H 0.11 0.01 -0.26 -0.55 8.53 7.85 2orlA13 ASN 52 HA 0.10 0.15 0.43 -0.75 4.76 4.68 2orlA13 ASN 52 HB2 0.24 0.01 0.05 -0.04 2.88 3.14 2orlA13 ASN 52 HB3 0.21 -0.10 0.13 -0.04 2.79 3.00 2orlA13 ASN 52 HD21 0.33 0.05 0.01 -0.04 7.03 7.37 2orlA13 ASN 52 HD22 0.25 -0.09 -0.01 -0.04 7.74 7.85 2orlA13 ILE 53 H 0.06 0.35 -0.21 -0.55 8.25 7.90 2orlA13 ILE 53 HA -0.05 0.19 0.40 -0.75 4.18 3.96 2orlA13 ILE 53 HB 0.02 0.02 0.10 -0.04 1.89 1.99 2orlA13 ILE 53 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 2orlA13 ILE 53 HG13 0.10 -0.10 -0.05 -0.04 1.21 1.12 2orlA13 ILE 53 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 2orlA13 ILE 53 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.82 2orlA13 LYS 54 H -0.00 0.26 -0.01 -0.55 8.42 8.11 2orlA13 LYS 54 HA -0.03 0.01 0.35 -0.75 4.32 3.89 2orlA13 LYS 54 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2orlA13 LYS 54 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.77 2orlA13 LYS 54 HG2 -0.02 -0.04 0.08 -0.04 1.46 1.44 2orlA13 LYS 54 HG3 -0.00 -0.01 0.16 -0.04 1.46 1.57 2orlA13 LYS 54 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 2orlA13 LYS 54 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 2orlA13 LYS 54 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2orlA13 LYS 54 HE3 0.00 -0.01 0.07 -0.04 2.99 3.01 2orlA13 LYS 55 H -0.03 0.01 -1.41 -0.55 8.42 6.43 2orlA13 LYS 55 HA -0.07 0.06 0.50 -0.75 4.32 4.05 2orlA13 LYS 55 HB2 -0.02 0.25 0.11 -0.04 1.87 2.17 2orlA13 LYS 55 HB3 -0.04 0.18 0.12 -0.04 1.79 2.01 2orlA13 LYS 55 HG2 0.00 -0.07 -0.02 -0.04 1.46 1.33 2orlA13 LYS 55 HG3 -0.12 -0.16 -0.08 -0.04 1.46 1.06 2orlA13 LYS 55 HD2 -0.12 0.02 0.07 -0.04 1.69 1.61 2orlA13 LYS 55 HD3 -0.20 0.22 0.07 -0.04 1.68 1.73 2orlA13 LYS 55 HE2 -0.35 0.02 0.04 -0.04 2.99 2.66 2orlA13 LYS 55 HE3 -0.30 -0.10 0.01 -0.04 2.99 2.57 2orlA13 ASN 56 H -0.09 0.56 0.10 -0.55 8.53 8.55 2orlA13 ASN 56 HA -0.11 0.09 0.37 -0.75 4.76 4.35 2orlA13 ASN 56 HB2 -0.10 0.05 -0.19 -0.04 2.88 2.60 2orlA13 ASN 56 HB3 -0.12 -0.08 0.16 -0.04 2.79 2.71 2orlA13 ASN 56 HD21 -0.08 0.48 0.07 -0.04 7.03 7.46 2orlA13 ASN 56 HD22 -0.09 -0.07 -0.01 -0.04 7.74 7.54 2orlA13 VAL 57 H -0.32 0.06 -0.18 -0.55 8.24 7.25 2orlA13 VAL 57 HA -0.19 0.13 0.50 -0.75 4.13 3.82 2orlA13 VAL 57 HB -0.35 0.03 0.04 -0.04 2.12 1.80 2orlA13 VAL 57 HG13 -1.18 -0.02 -0.26 -0.04 0.97 -0.54 2orlA13 VAL 57 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2orlA13 LEU 58 H -0.19 0.15 0.12 -0.55 8.37 7.91 2orlA13 LEU 58 HA -0.39 0.29 0.51 -0.75 4.35 4.00 2orlA13 LEU 58 HB2 -0.16 0.07 0.03 -0.04 1.64 1.53 2orlA13 LEU 58 HB3 -0.11 -0.09 0.12 -0.04 1.64 1.52 2orlA13 LEU 58 HG -0.13 -0.02 -0.30 -0.04 1.64 1.16 2orlA13 LEU 58 HD13 -0.53 0.07 -0.34 -0.04 0.93 0.08 2orlA13 LEU 58 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 2orlA13 TRP 59 H -0.32 0.70 0.22 -0.55 7.97 8.02 2orlA13 TRP 59 HA -0.02 -0.10 0.35 -0.75 4.62 4.10 2orlA13 TRP 59 HB2 -0.02 0.16 0.13 -0.04 3.23 3.46 2orlA13 TRP 59 HB3 0.03 -0.07 -0.08 -0.04 3.23 3.07 2orlA13 TRP 59 HD1 -0.10 0.13 -0.12 -0.04 7.22 7.09 2orlA13 TRP 59 HE1 -0.12 -0.15 -0.07 -0.04 10.20 9.81 2orlA13 TRP 59 HE3 -0.10 -0.08 -0.19 -0.04 7.59 7.17 2orlA13 TRP 59 HZ2 -0.30 -0.06 -0.01 -0.04 7.44 7.02 2orlA13 TRP 59 HZ3 -0.52 0.05 -0.13 -0.04 7.13 6.48 2orlA13 TRP 59 HH2 -1.95 0.01 -0.06 -0.04 7.19 5.16 2orlA13 ASP 60 H 0.24 0.04 0.22 -0.55 8.40 8.35 2orlA13 ASP 60 HA 0.06 0.23 0.72 -0.75 4.63 4.89 2orlA13 ASP 60 HB2 -0.00 0.14 0.06 -0.04 2.71 2.87 2orlA13 ASP 60 HB3 0.04 0.20 0.12 -0.04 2.70 3.01 2orlA13 GLU 61 H -0.10 0.19 0.13 -0.55 8.60 8.27 2orlA13 GLU 61 HA -0.22 0.13 0.43 -0.75 4.29 3.88 2orlA13 GLU 61 HB2 -0.22 0.04 0.16 -0.04 2.09 2.04 2orlA13 GLU 61 HB3 -0.21 0.02 0.08 -0.04 1.99 1.84 2orlA13 GLU 61 HG2 -0.40 0.03 -0.01 -0.04 2.34 1.91 2orlA13 GLU 61 HG3 -0.32 -0.01 0.03 -0.04 2.34 2.00 2orlA13 ASN 62 H -0.06 0.09 0.02 -0.55 8.53 8.04 2orlA13 ASN 62 HA -0.01 0.13 0.45 -0.75 4.76 4.57 2orlA13 ASN 62 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 2orlA13 ASN 62 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 2orlA13 ASN 62 HD21 0.03 -0.03 -0.23 -0.04 7.03 6.77 2orlA13 ASN 62 HD22 0.04 0.07 -0.10 -0.04 7.74 7.71 2orlA13 ASN 63 H 0.05 0.04 -0.14 -0.55 8.53 7.93 2orlA13 ASN 63 HA 0.06 0.09 0.26 -0.75 4.76 4.42 2orlA13 ASN 63 HB2 0.05 0.08 0.09 -0.04 2.88 3.05 2orlA13 ASN 63 HB3 0.13 -0.25 0.13 -0.04 2.79 2.76 2orlA13 ASN 63 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 2orlA13 ASN 63 HD22 -0.15 0.03 -0.13 -0.04 7.74 7.45 2orlA13 MET 64 H 0.21 0.35 -0.38 -0.55 8.47 8.10 2orlA13 MET 64 HA 0.25 0.04 0.40 -0.75 4.52 4.46 2orlA13 MET 64 HB2 0.24 0.02 0.05 -0.04 2.15 2.42 2orlA13 MET 64 HB3 0.20 0.11 0.07 -0.04 2.03 2.37 2orlA13 MET 64 HG2 0.05 -0.02 -0.18 -0.04 2.63 2.44 2orlA13 MET 64 HG3 -0.18 -0.02 0.01 -0.04 2.56 2.32 2orlA13 MET 64 HE3 0.26 0.01 -0.05 -0.04 2.10 2.28 2orlA13 SER 65 H 0.10 0.31 -0.21 -0.55 8.46 8.11 2orlA13 SER 65 HA 0.08 0.01 0.37 -0.75 4.49 4.20 2orlA13 SER 65 HB2 0.07 0.06 0.07 -0.04 3.95 4.11 2orlA13 SER 65 HB3 0.08 -0.03 0.03 -0.04 3.93 3.97 2orlA13 GLU 66 H 0.07 0.44 -0.10 -0.55 8.60 8.46 2orlA13 GLU 66 HA 0.05 0.05 0.28 -0.75 4.29 3.92 2orlA13 GLU 66 HB2 0.07 0.01 0.02 -0.04 2.09 2.15 2orlA13 GLU 66 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 2orlA13 GLU 66 HG2 -0.04 0.36 0.14 -0.04 2.34 2.75 2orlA13 GLU 66 HG3 -0.22 0.02 -0.20 -0.04 2.34 1.90 2orlA13 TYR 67 H 0.08 0.33 -0.37 -0.55 8.29 7.78 2orlA13 TYR 67 HA -0.19 0.08 0.35 -0.75 4.56 4.05 2orlA13 TYR 67 HB2 -0.45 -0.00 0.01 -0.04 3.06 2.57 2orlA13 TYR 67 HB3 0.07 0.12 0.12 -0.04 2.98 3.25 2orlA13 TYR 67 HD2 0.04 0.04 -0.05 -0.04 7.15 7.14 2orlA13 TYR 67 HE2 0.08 0.00 -0.04 -0.04 6.85 6.85 2orlA13 LEU 68 H 0.12 0.66 0.02 -0.55 8.37 8.62 2orlA13 LEU 68 HA -0.20 -0.03 0.33 -0.75 4.35 3.70 2orlA13 LEU 68 HB2 0.04 0.09 0.11 -0.04 1.64 1.84 2orlA13 LEU 68 HB3 0.02 -0.12 -0.01 -0.04 1.64 1.48 2orlA13 LEU 68 HG 0.07 0.24 0.07 -0.04 1.64 1.98 2orlA13 LEU 68 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 2orlA13 LEU 68 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.69 2orlA13 THR 69 H 0.02 0.45 -0.41 -0.55 8.28 7.79 2orlA13 THR 69 HA 0.04 -0.04 0.05 -0.75 4.39 3.68 2orlA13 THR 69 HB 0.04 0.08 -0.07 -0.04 4.32 4.33 2orlA13 THR 69 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.14 2orlA13 ASN 70 H -0.02 0.34 -0.61 -0.55 8.53 7.69 2orlA13 ASN 70 HA -0.00 0.13 0.49 -0.75 4.76 4.63 2orlA13 ASN 70 HB2 0.04 0.15 -0.29 -0.04 2.88 2.73 2orlA13 ASN 70 HB3 0.07 -0.02 0.08 -0.04 2.79 2.87 2orlA13 ASN 70 HD21 0.04 0.05 -0.01 -0.04 7.03 7.07 2orlA13 ASN 70 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 2orlA13 PRO 71 HA -0.30 0.07 0.39 -0.51 4.44 4.09 2orlA13 PRO 71 HB2 -0.04 0.04 -0.03 -0.04 2.28 2.21 2orlA13 PRO 71 HB3 -0.53 -0.01 0.05 -0.04 2.02 1.48 2orlA13 PRO 71 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 2orlA13 PRO 71 HG3 -0.04 -0.04 -0.01 -0.04 2.03 1.89 2orlA13 PRO 71 HD2 -0.02 0.15 -0.01 -0.04 3.68 3.76 2orlA13 PRO 71 HD3 -0.12 0.30 -0.01 -0.04 3.65 3.78 2orlA13 LYS 72 H 0.03 0.16 -0.21 -0.55 8.42 7.84 2orlA13 LYS 72 HA 0.08 0.12 0.40 -0.75 4.32 4.17 2orlA13 LYS 72 HB2 0.03 -0.00 0.05 -0.04 1.87 1.91 2orlA13 LYS 72 HB3 0.04 0.03 -0.12 -0.04 1.79 1.71 2orlA13 LYS 72 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 2orlA13 LYS 72 HG3 0.05 -0.06 0.04 -0.04 1.46 1.45 2orlA13 LYS 72 HD2 0.06 -0.03 -0.08 -0.04 1.69 1.60 2orlA13 LYS 72 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.66 2orlA13 LYS 72 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.88 2orlA13 LYS 72 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 2orlA13 LYS 73 H 0.08 0.11 -0.34 -0.55 8.42 7.73 2orlA13 LYS 73 HA 0.07 0.10 0.51 -0.75 4.32 4.24 2orlA13 LYS 73 HB2 0.07 -0.04 0.02 -0.04 1.87 1.87 2orlA13 LYS 73 HB3 0.11 0.10 0.06 -0.04 1.79 2.01 2orlA13 LYS 73 HG2 0.08 -0.02 -0.04 -0.04 1.46 1.43 2orlA13 LYS 73 HG3 0.10 0.04 -0.23 -0.04 1.46 1.33 2orlA13 LYS 73 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 2orlA13 LYS 73 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2orlA13 LYS 73 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 2orlA13 LYS 73 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2orlA13 TYR 74 H 0.27 0.33 -0.13 -0.55 8.29 8.21 2orlA13 TYR 74 HA 0.11 0.05 0.45 -0.75 4.56 4.42 2orlA13 TYR 74 HB2 0.23 0.11 0.09 -0.04 3.06 3.44 2orlA13 TYR 74 HB3 0.44 -0.01 0.01 -0.04 2.98 3.38 2orlA13 TYR 74 HD2 0.17 0.01 -0.12 -0.04 7.15 7.18 2orlA13 TYR 74 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.68 2orlA13 ILE 75 H 0.29 0.50 -0.22 -0.55 8.25 8.27 2orlA13 ILE 75 HA 0.11 0.22 0.66 -0.75 4.18 4.42 2orlA13 ILE 75 HB 0.37 0.02 0.11 -0.04 1.89 2.35 2orlA13 ILE 75 HG12 0.18 0.16 -0.12 -0.04 1.49 1.67 2orlA13 ILE 75 HG13 0.53 -0.04 -0.42 -0.04 1.21 1.25 2orlA13 ILE 75 HG23 0.17 -0.06 -0.31 -0.04 0.93 0.69 2orlA13 ILE 75 HD13 0.34 -0.06 -0.03 -0.04 0.88 1.09 2orlA13 PRO 76 HA 0.06 0.20 0.51 -0.51 4.44 4.70 2orlA13 PRO 76 HB2 0.03 -0.03 0.08 -0.04 2.28 2.32 2orlA13 PRO 76 HB3 0.03 0.09 0.09 -0.04 2.02 2.19 2orlA13 PRO 76 HG2 0.03 -0.06 0.11 -0.04 2.03 2.07 2orlA13 PRO 76 HG3 0.01 0.06 0.04 -0.04 2.03 2.11 2orlA13 PRO 76 HD2 0.04 0.08 0.08 -0.04 3.68 3.83 2orlA13 PRO 76 HD3 0.03 0.30 -0.22 -0.04 3.65 3.71 2orlA13 GLY 77 H 0.07 0.26 0.30 -0.55 8.43 8.51 2orlA13 GLY 77 HA2 0.05 0.04 0.31 -0.51 4.01 3.89 2orlA13 GLY 77 HA3 0.05 0.12 0.83 -0.51 4.01 4.50 2orlA13 THR 78 H 0.11 0.43 -0.01 -0.55 8.28 8.27 2orlA13 THR 78 HA 0.14 -0.12 0.35 -0.75 4.39 4.00 2orlA13 THR 78 HB 0.20 0.22 0.10 -0.04 4.32 4.80 2orlA13 THR 78 HG23 0.12 -0.00 -0.24 -0.04 1.22 1.06 2orlA13 LYS 79 H 0.12 0.03 0.18 -0.55 8.42 8.20 2orlA13 LYS 79 HA 0.05 0.15 0.32 -0.75 4.32 4.09 2orlA13 LYS 79 HB2 0.07 0.01 0.05 -0.04 1.87 1.96 2orlA13 LYS 79 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 2orlA13 LYS 79 HG2 0.05 0.07 0.06 -0.04 1.46 1.59 2orlA13 LYS 79 HG3 0.08 -0.15 0.14 -0.04 1.46 1.50 2orlA13 LYS 79 HD2 0.03 0.09 0.03 -0.04 1.69 1.80 2orlA13 LYS 79 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2orlA13 LYS 79 HE2 -0.05 0.07 -0.12 -0.04 2.99 2.84 2orlA13 LYS 79 HE3 0.03 -0.10 -0.11 -0.04 2.99 2.77 2orlA13 MET 80 H 0.12 -0.02 -0.19 -0.55 8.47 7.83 2orlA13 MET 80 HA 0.06 0.05 0.47 -0.75 4.52 4.35 2orlA13 MET 80 HB2 0.12 0.05 0.07 -0.04 2.15 2.34 2orlA13 MET 80 HB3 0.13 -0.01 0.10 -0.04 2.03 2.21 2orlA13 MET 80 HG2 0.05 0.01 -0.04 -0.04 2.63 2.62 2orlA13 MET 80 HG3 0.13 -0.19 -0.18 -0.04 2.56 2.28 2orlA13 MET 80 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 2orlA13 ALA 81 H 0.06 0.24 0.29 -0.55 8.40 8.44 2orlA13 ALA 81 HA 0.04 0.17 0.66 -0.75 4.34 4.45 2orlA13 ALA 81 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2orlA13 PHE 82 H 0.17 0.06 -0.27 -0.55 8.34 7.75 2orlA13 PHE 82 HA -0.03 0.10 0.27 -0.75 4.62 4.20 2orlA13 PHE 82 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 2orlA13 PHE 82 HB3 -0.04 -0.01 0.02 -0.04 3.06 2.99 2orlA13 PHE 82 HD2 -0.06 0.05 0.02 -0.04 7.28 7.26 2orlA13 PHE 82 HE2 -0.05 -0.06 0.04 -0.04 7.38 7.27 2orlA13 PHE 82 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16 2orlA13 GLY 83 H -0.02 0.09 -0.47 -0.55 8.43 7.48 2orlA13 GLY 83 HA2 -0.11 0.02 0.35 -0.51 4.01 3.76 2orlA13 GLY 83 HA3 -0.30 0.18 0.76 -0.51 4.01 4.13 2orlA13 GLY 84 H -0.23 0.03 -0.46 -0.55 8.43 7.22 2orlA13 GLY 84 HA2 0.22 0.05 0.34 -0.51 4.01 4.11 2orlA13 GLY 84 HA3 0.03 0.28 0.45 -0.51 4.01 4.26 2orlA13 LEU 85 H 0.30 0.12 -0.03 -0.55 8.37 8.21 2orlA13 LEU 85 HA 0.05 0.03 0.43 -0.75 4.35 4.11 2orlA13 LEU 85 HB2 0.16 0.00 0.09 -0.04 1.64 1.86 2orlA13 LEU 85 HB3 0.10 -0.03 0.01 -0.04 1.64 1.67 2orlA13 LEU 85 HG 0.54 0.02 -0.02 -0.04 1.64 2.15 2orlA13 LEU 85 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 2orlA13 LEU 85 HD23 0.10 0.01 -0.03 -0.04 0.89 0.93 2orlA13 LYS 86 H 0.01 0.30 0.31 -0.55 8.42 8.49 2orlA13 LYS 86 HA 0.03 0.11 0.32 -0.75 4.32 4.02 2orlA13 LYS 86 HB2 0.01 -0.07 0.07 -0.04 1.87 1.83 2orlA13 LYS 86 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 2orlA13 LYS 86 HG2 -0.01 0.31 0.24 -0.04 1.46 1.95 2orlA13 LYS 86 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.45 2orlA13 LYS 86 HD2 0.01 -0.11 0.06 -0.04 1.69 1.61 2orlA13 LYS 86 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2orlA13 LYS 86 HE2 -0.02 -0.11 0.10 -0.04 2.99 2.92 2orlA13 LYS 86 HE3 0.00 -0.09 0.10 -0.04 2.99 2.97 2orlA13 LYS 87 H 0.03 0.05 -0.29 -0.55 8.42 7.65 2orlA13 LYS 87 HA 0.02 0.10 0.55 -0.75 4.32 4.23 2orlA13 LYS 87 HB2 0.03 -0.05 0.11 -0.04 1.87 1.92 2orlA13 LYS 87 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 2orlA13 LYS 87 HG2 0.01 0.07 -0.00 -0.04 1.46 1.50 2orlA13 LYS 87 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2orlA13 LYS 87 HD2 0.02 -0.11 0.01 -0.04 1.69 1.56 2orlA13 LYS 87 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2orlA13 LYS 87 HE2 0.00 0.05 -0.00 -0.04 2.99 3.00 2orlA13 LYS 87 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2orlA13 GLU 88 H 0.03 0.27 0.20 -0.55 8.60 8.56 2orlA13 GLU 88 HA 0.06 0.11 0.31 -0.75 4.29 4.02 2orlA13 GLU 88 HB2 0.04 0.14 0.14 -0.04 2.09 2.37 2orlA13 GLU 88 HB3 0.03 0.00 0.08 -0.04 1.99 2.07 2orlA13 GLU 88 HG2 0.07 0.05 -0.23 -0.04 2.34 2.18 2orlA13 GLU 88 HG3 0.09 -0.05 -0.02 -0.04 2.34 2.32 2orlA13 LYS 89 H 0.02 0.13 -0.08 -0.55 8.42 7.93 2orlA13 LYS 89 HA -0.01 0.12 0.37 -0.75 4.32 4.05 2orlA13 LYS 89 HB2 0.00 -0.01 0.02 -0.04 1.87 1.85 2orlA13 LYS 89 HB3 -0.01 0.08 0.07 -0.04 1.79 1.88 2orlA13 LYS 89 HG2 0.01 -0.14 0.11 -0.04 1.46 1.40 2orlA13 LYS 89 HG3 0.00 0.07 0.04 -0.04 1.46 1.53 2orlA13 LYS 89 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 2orlA13 LYS 89 HD3 0.00 0.02 0.03 -0.04 1.68 1.70 2orlA13 LYS 89 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2orlA13 LYS 89 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 2orlA13 ASP 90 H 0.03 0.08 -0.34 -0.55 8.40 7.62 2orlA13 ASP 90 HA 0.03 0.03 0.31 -0.75 4.63 4.25 2orlA13 ASP 90 HB2 0.04 0.22 0.08 -0.04 2.71 3.00 2orlA13 ASP 90 HB3 0.05 0.01 -0.02 -0.04 2.70 2.71 2orlA13 ARG 91 H 0.06 0.40 -0.13 -0.55 8.46 8.23 2orlA13 ARG 91 HA 0.10 -0.01 0.46 -0.75 4.34 4.14 2orlA13 ARG 91 HB2 0.11 0.06 0.03 -0.04 1.90 2.05 2orlA13 ARG 91 HB3 0.11 -0.06 0.02 -0.04 1.80 1.83 2orlA13 ARG 91 HG2 0.08 -0.08 -0.02 -0.04 1.67 1.60 2orlA13 ARG 91 HG3 0.07 0.22 -0.01 -0.04 1.67 1.91 2orlA13 ARG 91 HD2 0.08 -0.11 -0.02 -0.04 3.22 3.12 2orlA13 ARG 91 HD3 0.07 0.30 -0.05 -0.04 3.22 3.50 2orlA13 ASN 92 H 0.07 0.64 -0.15 -0.55 8.53 8.54 2orlA13 ASN 92 HA 0.28 -0.06 0.37 -0.75 4.76 4.60 2orlA13 ASN 92 HB2 -0.07 0.25 0.26 -0.04 2.88 3.27 2orlA13 ASN 92 HB3 -0.37 0.37 0.17 -0.04 2.79 2.92 2orlA13 ASN 92 HD21 -0.09 -0.00 0.04 -0.04 7.03 6.94 2orlA13 ASN 92 HD22 -0.04 0.34 -0.07 -0.04 7.74 7.94 2orlA13 ASP 93 H 0.01 0.42 -0.06 -0.55 8.40 8.22 2orlA13 ASP 93 HA 0.04 -0.10 0.50 -0.75 4.63 4.32 2orlA13 ASP 93 HB2 -0.00 0.18 0.14 -0.04 2.71 2.98 2orlA13 ASP 93 HB3 0.03 0.08 0.03 -0.04 2.70 2.80 2orlA13 LEU 94 H 0.10 0.42 -0.20 -0.55 8.37 8.14 2orlA13 LEU 94 HA 0.17 -0.07 0.45 -0.75 4.35 4.15 2orlA13 LEU 94 HB2 0.12 0.14 0.26 -0.04 1.64 2.12 2orlA13 LEU 94 HB3 0.16 -0.01 0.02 -0.04 1.64 1.77 2orlA13 LEU 94 HG 0.11 -0.03 0.10 -0.04 1.64 1.78 2orlA13 LEU 94 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 2orlA13 LEU 94 HD23 0.28 -0.03 0.05 -0.04 0.89 1.14 2orlA13 ILE 95 H 0.19 0.62 -0.18 -0.55 8.25 8.34 2orlA13 ILE 95 HA 0.19 0.03 0.43 -0.75 4.18 4.07 2orlA13 ILE 95 HB 0.32 0.14 0.16 -0.04 1.89 2.46 2orlA13 ILE 95 HG12 0.13 -0.03 0.01 -0.04 1.49 1.56 2orlA13 ILE 95 HG13 0.18 0.20 0.06 -0.04 1.21 1.61 2orlA13 ILE 95 HG23 -0.09 -0.02 -0.03 -0.04 0.93 0.75 2orlA13 ILE 95 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 2orlA13 THR 96 H 0.21 0.38 -0.05 -0.55 8.28 8.27 2orlA13 THR 96 HA 0.11 0.05 0.33 -0.75 4.39 4.13 2orlA13 THR 96 HB 0.11 0.01 0.10 -0.04 4.32 4.51 2orlA13 THR 96 HG23 0.08 0.04 -0.13 -0.04 1.22 1.16 2orlA13 TYR 97 H 0.21 0.47 -0.22 -0.55 8.29 8.20 2orlA13 TYR 97 HA 0.00 -0.01 0.42 -0.75 4.56 4.22 2orlA13 TYR 97 HB2 0.00 -0.12 0.07 -0.04 3.06 2.98 2orlA13 TYR 97 HB3 -0.00 0.14 0.10 -0.04 2.98 3.18 2orlA13 TYR 97 HD2 -0.10 -0.02 -0.00 -0.04 7.15 6.98 2orlA13 TYR 97 HE2 -0.28 0.00 -0.04 -0.04 6.85 6.50 2orlA13 LEU 98 H 0.07 0.48 -0.01 -0.55 8.37 8.37 2orlA13 LEU 98 HA -0.36 0.05 0.46 -0.75 4.35 3.74 2orlA13 LEU 98 HB2 0.08 0.18 0.21 -0.04 1.64 2.06 2orlA13 LEU 98 HB3 0.34 0.01 0.01 -0.04 1.64 1.96 2orlA13 LEU 98 HG -0.22 -0.00 0.01 -0.04 1.64 1.39 2orlA13 LEU 98 HD13 -0.35 -0.00 0.02 -0.04 0.93 0.56 2orlA13 LEU 98 HD23 -0.50 -0.00 0.00 -0.04 0.89 0.35 2orlA13 LYS 99 H 0.13 0.76 -0.06 -0.55 8.42 8.69 2orlA13 LYS 99 HA 0.06 0.00 0.41 -0.75 4.32 4.05 2orlA13 LYS 99 HB2 -0.18 -0.05 0.05 -0.04 1.87 1.64 2orlA13 LYS 99 HB3 0.01 0.09 0.11 -0.04 1.79 1.95 2orlA13 LYS 99 HG2 -0.03 0.03 -0.17 -0.04 1.46 1.26 2orlA13 LYS 99 HG3 -0.11 -0.03 0.00 -0.04 1.46 1.28 2orlA13 LYS 99 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 2orlA13 LYS 99 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 2orlA13 LYS 99 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.78 2orlA13 LYS 99 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.86 2orlA13 LYS 100 H -0.00 0.46 -0.30 -0.55 8.42 8.03 2orlA13 LYS 100 HA -0.00 -0.03 0.41 -0.75 4.32 3.94 2orlA13 LYS 100 HB2 0.03 0.09 0.18 -0.04 1.87 2.13 2orlA13 LYS 100 HB3 -0.01 0.08 0.15 -0.04 1.79 1.97 2orlA13 LYS 100 HG2 0.04 -0.14 0.05 -0.04 1.46 1.37 2orlA13 LYS 100 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 2orlA13 LYS 100 HD2 0.01 -0.02 0.06 -0.04 1.69 1.70 2orlA13 LYS 100 HD3 0.02 -0.06 0.04 -0.04 1.68 1.63 2orlA13 LYS 100 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2orlA13 LYS 100 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2orlA13 ALA 101 H -0.13 0.32 -0.21 -0.55 8.40 7.83 2orlA13 ALA 101 HA -0.05 0.05 0.50 -0.75 4.34 4.08 2orlA13 ALA 101 HB3 -0.24 0.02 0.13 -0.04 1.41 1.27 2orlA13 THR 102 H 0.02 0.32 -0.10 -0.55 8.28 7.97 2orlA13 THR 102 HA -0.05 0.10 0.69 -0.75 4.39 4.38 2orlA13 THR 102 HB 0.17 0.01 0.06 -0.04 4.32 4.52 2orlA13 THR 102 HG23 0.06 -0.02 0.02 -0.04 1.22 1.25 2orlA13 GLU 103 H 0.01 0.51 -0.01 -0.55 8.60 8.56 2orlA13 GLU 103 HA -0.01 0.19 0.56 -0.75 4.29 4.29 2orlA13 GLU 103 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2orlA13 GLU 103 HB3 -0.01 0.03 -0.10 -0.04 1.99 1.87 2orlA13 GLU 103 HG2 -0.03 0.04 0.07 -0.04 2.34 2.38 2orlA13 GLU 103 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27