============================================================================= 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 -10.294 -10.172 4.243 -99.200 -91.000 PHE 15 1.000 -4.578 0.939 -7.783 -99.200 -91.000 HIS 23 0.900 1.780 3.919 -3.341 -99.200 -91.000 HIS 31 0.900 9.275 2.871 -8.421 -99.200 -91.000 HIS 38 0.900 3.211 -6.570 -10.359 -99.200 -91.000 PHE 41 1.000 -0.648 -8.052 0.020 -99.200 -91.000 HIS 44 0.900 11.602 -8.281 5.150 -99.200 -91.000 TYR 51 0.840 9.334 6.886 -4.087 -99.200 -91.000 TYR 53 0.840 9.737 2.563 0.192 -99.200 -91.000 TRP 64 1.040 4.772 -3.685 3.346 -99.200 -91.000 TRP6 64 1.020 3.732 -2.237 4.942 -99.200 -91.000 TYR 72 0.840 1.795 2.174 5.958 -99.200 -91.000 TYR 79 0.840 3.521 0.285 11.745 -99.200 -91.000 PHE 87 1.000 -5.534 7.372 1.131 -99.200 -91.000 TYR 102 0.840 -6.595 -4.555 -8.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orlA6 THR -5 HA 0.06 -0.07 0.13 -0.75 4.39 3.76 2orlA6 THR -5 HB 0.03 0.01 0.16 -0.04 4.32 4.49 2orlA6 THR -5 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 2orlA6 GLU -4 H 0.07 0.17 -0.14 -0.55 8.60 8.15 2orlA6 GLU -4 HA 0.05 0.17 0.64 -0.75 4.29 4.39 2orlA6 GLU -4 HB2 0.03 0.08 -0.11 -0.04 2.09 2.04 2orlA6 GLU -4 HB3 0.03 -0.08 0.15 -0.04 1.99 2.05 2orlA6 GLU -4 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 2orlA6 GLU -4 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2orlA6 PHE -3 H 0.18 0.18 -0.15 -0.55 8.34 8.00 2orlA6 PHE -3 HA 0.01 0.05 0.67 -0.75 4.62 4.60 2orlA6 PHE -3 HB2 0.01 0.01 0.02 -0.04 3.15 3.15 2orlA6 PHE -3 HB3 0.01 0.01 0.07 -0.04 3.06 3.12 2orlA6 PHE -3 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 2orlA6 PHE -3 HE2 0.00 0.13 0.01 -0.04 7.38 7.49 2orlA6 PHE -3 HZ -0.01 -0.08 -0.05 -0.04 7.32 7.15 2orlA6 LYS -2 H -0.29 0.19 0.17 -0.55 8.42 7.93 2orlA6 LYS -2 HA -0.30 0.11 0.80 -0.75 4.32 4.18 2orlA6 LYS -2 HB2 -0.14 -0.01 0.14 -0.04 1.87 1.82 2orlA6 LYS -2 HB3 -0.16 0.07 0.02 -0.04 1.79 1.68 2orlA6 LYS -2 HG2 -0.10 0.02 0.02 -0.04 1.46 1.36 2orlA6 LYS -2 HG3 -0.08 0.02 -0.16 -0.04 1.46 1.19 2orlA6 LYS -2 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.57 2orlA6 LYS -2 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 2orlA6 LYS -2 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2orlA6 LYS -2 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2orlA6 ALA -1 H -0.36 0.15 0.09 -0.55 8.40 7.74 2orlA6 ALA -1 HA -0.42 -0.01 0.38 -0.75 4.34 3.53 2orlA6 ALA -1 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 2orlA6 GLY 1 H -0.03 0.05 0.10 -0.55 8.43 8.00 2orlA6 GLY 1 HA2 -0.04 0.23 0.75 -0.51 4.01 4.44 2orlA6 GLY 1 HA3 0.01 -0.09 0.44 -0.51 4.01 3.85 2orlA6 SER 2 H 0.03 0.17 0.19 -0.55 8.46 8.31 2orlA6 SER 2 HA 0.04 0.15 0.50 -0.75 4.49 4.42 2orlA6 SER 2 HB2 0.01 -0.12 -0.10 -0.04 3.95 3.70 2orlA6 SER 2 HB3 0.02 0.11 0.11 -0.04 3.93 4.12 2orlA6 ALA 3 H 0.08 0.28 0.09 -0.55 8.40 8.31 2orlA6 ALA 3 HA 0.32 0.02 0.37 -0.75 4.34 4.30 2orlA6 ALA 3 HB3 0.17 0.06 0.12 -0.04 1.41 1.72 2orlA6 LYS 4 H 0.02 0.13 -0.19 -0.55 8.42 7.83 2orlA6 LYS 4 HA -0.06 0.11 0.35 -0.75 4.32 3.97 2orlA6 LYS 4 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 2orlA6 LYS 4 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 2orlA6 LYS 4 HG2 -0.03 -0.00 0.16 -0.04 1.46 1.55 2orlA6 LYS 4 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 2orlA6 LYS 4 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 2orlA6 LYS 4 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2orlA6 LYS 4 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 2orlA6 LYS 4 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 2orlA6 LYS 5 H -0.05 0.37 -0.59 -0.55 8.42 7.60 2orlA6 LYS 5 HA -0.05 0.22 0.85 -0.75 4.32 4.58 2orlA6 LYS 5 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.97 2orlA6 LYS 5 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2orlA6 LYS 5 HG2 -0.02 0.08 -0.17 -0.04 1.46 1.31 2orlA6 LYS 5 HG3 -0.01 -0.05 -0.12 -0.04 1.46 1.24 2orlA6 LYS 5 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 2orlA6 LYS 5 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 2orlA6 LYS 5 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.95 2orlA6 LYS 5 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.87 2orlA6 GLY 6 H -0.04 0.36 0.15 -0.55 8.43 8.36 2orlA6 GLY 6 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2orlA6 GLY 6 HA3 0.02 0.09 0.27 -0.51 4.01 3.88 2orlA6 ALA 7 H -0.60 0.33 -0.26 -0.55 8.40 7.33 2orlA6 ALA 7 HA -0.66 0.00 0.30 -0.75 4.34 3.22 2orlA6 ALA 7 HB3 -0.58 0.04 0.01 -0.04 1.41 0.84 2orlA6 THR 8 H -0.13 0.26 -0.29 -0.55 8.28 7.56 2orlA6 THR 8 HA -0.05 0.08 0.47 -0.75 4.39 4.13 2orlA6 THR 8 HB -0.03 0.01 -0.03 -0.04 4.32 4.23 2orlA6 THR 8 HG23 -0.04 0.00 0.03 -0.04 1.22 1.17 2orlA6 LEU 9 H -0.02 0.28 -0.22 -0.55 8.37 7.87 2orlA6 LEU 9 HA 0.00 0.09 0.35 -0.75 4.35 4.04 2orlA6 LEU 9 HB2 0.05 0.03 0.18 -0.04 1.64 1.86 2orlA6 LEU 9 HB3 0.05 -0.00 0.02 -0.04 1.64 1.67 2orlA6 LEU 9 HG -0.01 0.14 0.05 -0.04 1.64 1.77 2orlA6 LEU 9 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 2orlA6 LEU 9 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2orlA6 PHE 10 H 0.16 0.61 0.07 -0.55 8.34 8.62 2orlA6 PHE 10 HA -0.03 -0.02 0.39 -0.75 4.62 4.21 2orlA6 PHE 10 HB2 0.02 -0.01 0.08 -0.04 3.15 3.20 2orlA6 PHE 10 HB3 0.02 0.22 0.13 -0.04 3.06 3.38 2orlA6 PHE 10 HD2 -0.01 0.07 -0.01 -0.04 7.28 7.29 2orlA6 PHE 10 HE2 0.04 0.03 -0.19 -0.04 7.38 7.23 2orlA6 PHE 10 HZ 0.01 -0.17 -0.03 -0.04 7.32 7.10 2orlA6 LYS 11 H -0.10 0.42 -0.49 -0.55 8.42 7.70 2orlA6 LYS 11 HA -0.72 -0.04 0.34 -0.75 4.32 3.15 2orlA6 LYS 11 HB2 -0.10 0.39 0.22 -0.04 1.87 2.34 2orlA6 LYS 11 HB3 -0.13 0.06 0.06 -0.04 1.79 1.74 2orlA6 LYS 11 HG2 -0.16 -0.00 0.13 -0.04 1.46 1.39 2orlA6 LYS 11 HG3 -0.19 -0.08 0.07 -0.04 1.46 1.22 2orlA6 LYS 11 HD2 -0.05 0.01 0.01 -0.04 1.69 1.62 2orlA6 LYS 11 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 2orlA6 LYS 11 HE2 -0.03 0.04 -0.20 -0.04 2.99 2.76 2orlA6 LYS 11 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 2orlA6 THR 12 H -0.14 0.35 -0.55 -0.55 8.28 7.39 2orlA6 THR 12 HA -0.09 0.10 0.70 -0.75 4.39 4.34 2orlA6 THR 12 HB -0.06 0.02 -0.19 -0.04 4.32 4.05 2orlA6 THR 12 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 2orlA6 ARG 13 H -0.13 0.07 0.07 -0.55 8.46 7.92 2orlA6 ARG 13 HA 0.11 0.20 0.84 -0.75 4.34 4.73 2orlA6 ARG 13 HB2 0.02 -0.04 -0.05 -0.04 1.90 1.79 2orlA6 ARG 13 HB3 0.06 -0.04 -0.03 -0.04 1.80 1.74 2orlA6 ARG 13 HG2 0.05 0.10 -0.23 -0.04 1.67 1.55 2orlA6 ARG 13 HG3 0.09 -0.11 -0.10 -0.04 1.67 1.51 2orlA6 ARG 13 HD2 0.12 -0.06 -0.01 -0.04 3.22 3.23 2orlA6 ARG 13 HD3 0.28 -0.03 0.07 -0.04 3.22 3.50 2orlA6 CYS 14 H -0.17 0.37 0.37 -0.55 8.50 8.52 2orlA6 CYS 14 HA -0.15 0.19 0.84 -0.75 4.58 4.70 2orlA6 CYS 14 HB2 0.42 0.02 0.01 -0.04 2.97 3.38 2orlA6 CYS 14 HB3 0.06 -0.00 0.04 -0.04 2.97 3.03 2orlA6 LEU 15 H -0.45 0.47 0.25 -0.55 8.37 8.09 2orlA6 LEU 15 HA -0.23 0.10 0.27 -0.75 4.35 3.74 2orlA6 LEU 15 HB2 -0.71 -0.08 0.13 -0.04 1.64 0.94 2orlA6 LEU 15 HB3 -0.26 0.10 0.00 -0.04 1.64 1.44 2orlA6 LEU 15 HG -0.14 0.06 -0.04 -0.04 1.64 1.48 2orlA6 LEU 15 HD13 -0.21 -0.00 0.04 -0.04 0.93 0.72 2orlA6 LEU 15 HD23 -0.16 0.02 0.07 -0.04 0.89 0.78 2orlA6 GLN 16 H -0.11 0.02 -0.41 -0.55 8.47 7.42 2orlA6 GLN 16 HA -0.05 0.05 0.24 -0.75 4.36 3.85 2orlA6 GLN 16 HB2 -0.01 0.03 -0.07 -0.04 2.15 2.05 2orlA6 GLN 16 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 2orlA6 GLN 16 HG2 -0.05 -0.16 -0.40 -0.04 2.40 1.75 2orlA6 GLN 16 HG3 0.01 0.02 -0.16 -0.04 2.39 2.22 2orlA6 GLN 16 HE21 0.09 -0.02 -0.08 -0.04 6.97 6.91 2orlA6 GLN 16 HE22 0.11 0.05 -0.07 -0.04 7.69 7.74 2orlA6 CYS 17 H -0.06 0.20 -0.39 -0.55 8.50 7.71 2orlA6 CYS 17 HA -0.09 0.05 0.98 -0.75 4.58 4.77 2orlA6 CYS 17 HB2 -0.33 0.02 -0.10 -0.04 2.97 2.52 2orlA6 CYS 17 HB3 -0.17 -0.13 -0.00 -0.04 2.97 2.63 2orlA6 HIS 18 H 0.02 0.28 0.10 -0.55 8.41 8.27 2orlA6 HIS 18 HA -0.07 0.33 0.52 -0.75 4.63 4.66 2orlA6 HIS 18 HB2 0.04 0.03 -0.09 -0.04 3.26 3.20 2orlA6 HIS 18 HB3 0.02 -0.14 -0.05 -0.04 3.20 3.00 2orlA6 HIS 18 HD2 -0.09 -0.00 -0.01 -0.04 6.97 6.82 2orlA6 HIS 18 HE1 -0.06 -0.05 -0.11 -0.04 7.75 7.49 2orlA6 THR 19 H 0.14 0.23 0.12 -0.55 8.28 8.23 2orlA6 THR 19 HA 0.16 0.08 0.77 -0.75 4.39 4.64 2orlA6 THR 19 HB -0.02 0.06 0.05 -0.04 4.32 4.37 2orlA6 THR 19 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 2orlA6 VAL 20 H 0.24 0.18 0.12 -0.55 8.24 8.23 2orlA6 VAL 20 HA -0.27 0.05 0.60 -0.75 4.13 3.75 2orlA6 VAL 20 HB -0.46 -0.00 0.09 -0.04 2.12 1.71 2orlA6 VAL 20 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.78 2orlA6 VAL 20 HG23 -0.76 0.00 -0.01 -0.04 0.95 0.13 2orlA6 GLU 21 H -0.08 0.00 -0.00 -0.55 8.60 7.98 2orlA6 GLU 21 HA -0.78 0.27 0.74 -0.75 4.29 3.77 2orlA6 GLU 21 HB2 -0.15 -0.07 0.14 -0.04 2.09 1.96 2orlA6 GLU 21 HB3 -0.24 0.10 0.06 -0.04 1.99 1.88 2orlA6 GLU 21 HG2 -0.04 0.09 0.02 -0.04 2.34 2.37 2orlA6 GLU 21 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 2orlA6 LYS 22 H -0.07 0.18 0.11 -0.55 8.42 8.08 2orlA6 LYS 22 HA 0.02 0.26 0.81 -0.75 4.32 4.66 2orlA6 LYS 22 HB2 0.35 -0.02 0.09 -0.04 1.87 2.26 2orlA6 LYS 22 HB3 0.08 0.03 0.15 -0.04 1.79 2.02 2orlA6 LYS 22 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 2orlA6 LYS 22 HG3 0.09 0.01 -0.03 -0.04 1.46 1.49 2orlA6 LYS 22 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2orlA6 LYS 22 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 2orlA6 LYS 22 HE2 -0.02 0.01 0.04 -0.04 2.99 2.97 2orlA6 LYS 22 HE3 0.04 -0.04 0.04 -0.04 2.99 2.99 2orlA6 GLY 23 H -0.03 -0.04 -0.25 -0.55 8.43 7.55 2orlA6 GLY 23 HA2 -0.01 0.21 0.70 -0.51 4.01 4.41 2orlA6 GLY 23 HA3 -0.01 -0.02 0.24 -0.51 4.01 3.71 2orlA6 GLY 24 H -0.04 -0.08 -0.12 -0.55 8.43 7.65 2orlA6 GLY 24 HA2 -0.02 0.14 0.56 -0.51 4.01 4.18 2orlA6 GLY 24 HA3 -0.03 -0.03 0.24 -0.51 4.01 3.68 2orlA6 PRO 25 HA -0.07 0.03 0.30 -0.51 4.44 4.19 2orlA6 PRO 25 HB2 0.03 0.13 -0.11 -0.04 2.28 2.29 2orlA6 PRO 25 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2orlA6 PRO 25 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.02 2orlA6 PRO 25 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2orlA6 PRO 25 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 2orlA6 PRO 25 HD3 -0.01 0.23 0.21 -0.04 3.65 4.04 2orlA6 HIS 26 H 0.04 0.07 0.07 -0.55 8.41 8.05 2orlA6 HIS 26 HA -0.08 0.03 0.35 -0.75 4.63 4.17 2orlA6 HIS 26 HB2 0.09 0.01 0.07 -0.04 3.26 3.39 2orlA6 HIS 26 HB3 -0.14 0.06 -0.10 -0.04 3.20 2.98 2orlA6 HIS 26 HD2 0.06 0.02 -0.02 -0.04 6.97 6.99 2orlA6 HIS 26 HE1 0.06 -0.12 -0.18 -0.04 7.75 7.47 2orlA6 LYS 27 H -0.07 0.24 0.21 -0.55 8.42 8.24 2orlA6 LYS 27 HA 0.01 0.09 0.64 -0.75 4.32 4.31 2orlA6 LYS 27 HB2 -0.06 0.32 0.20 -0.04 1.87 2.29 2orlA6 LYS 27 HB3 -0.04 -0.26 0.33 -0.04 1.79 1.77 2orlA6 LYS 27 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.33 2orlA6 LYS 27 HG3 -0.01 0.10 -0.18 -0.04 1.46 1.33 2orlA6 LYS 27 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 2orlA6 LYS 27 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.46 2orlA6 LYS 27 HE2 -0.02 -0.04 -0.16 -0.04 2.99 2.73 2orlA6 LYS 27 HE3 -0.04 0.12 -0.20 -0.04 2.99 2.82 2orlA6 VAL 28 H -0.06 0.17 0.26 -0.55 8.24 8.07 2orlA6 VAL 28 HA 0.03 0.07 0.47 -0.75 4.13 3.94 2orlA6 VAL 28 HB -0.07 -0.06 0.08 -0.04 2.12 2.02 2orlA6 VAL 28 HG13 0.00 -0.01 0.06 -0.04 0.97 0.98 2orlA6 VAL 28 HG23 -0.02 0.01 0.12 -0.04 0.95 1.03 2orlA6 GLY 29 H -0.27 0.35 -0.30 -0.55 8.43 7.66 2orlA6 GLY 29 HA2 -0.47 0.13 0.66 -0.51 4.01 3.82 2orlA6 GLY 29 HA3 -0.79 -0.11 0.02 -0.51 4.01 2.62 2orlA6 PRO 30 HA -0.39 0.10 0.30 -0.51 4.44 3.95 2orlA6 PRO 30 HB2 0.09 0.09 0.02 -0.04 2.28 2.44 2orlA6 PRO 30 HB3 -0.39 0.06 0.01 -0.04 2.02 1.65 2orlA6 PRO 30 HG2 0.20 0.02 -0.11 -0.04 2.03 2.11 2orlA6 PRO 30 HG3 -0.20 -0.02 -0.02 -0.04 2.03 1.74 2orlA6 PRO 30 HD2 -0.18 0.03 0.09 -0.04 3.68 3.58 2orlA6 PRO 30 HD3 -0.51 0.19 0.07 -0.04 3.65 3.35 2orlA6 ASN 31 H 0.34 0.06 0.07 -0.55 8.53 8.46 2orlA6 ASN 31 HA 0.02 0.10 0.69 -0.75 4.76 4.82 2orlA6 ASN 31 HB2 -0.34 0.07 0.03 -0.04 2.88 2.60 2orlA6 ASN 31 HB3 0.11 -0.05 0.05 -0.04 2.79 2.85 2orlA6 ASN 31 HD21 -0.12 0.01 0.05 -0.04 7.03 6.93 2orlA6 ASN 31 HD22 -0.03 0.53 0.12 -0.04 7.74 8.32 2orlA6 LEU 32 H -0.04 0.63 0.29 -0.55 8.37 8.70 2orlA6 LEU 32 HA -0.19 0.07 0.57 -0.75 4.35 4.05 2orlA6 LEU 32 HB2 -0.21 0.10 0.12 -0.04 1.64 1.62 2orlA6 LEU 32 HB3 -0.32 -0.09 0.04 -0.04 1.64 1.23 2orlA6 LEU 32 HG -0.24 0.04 -0.11 -0.04 1.64 1.29 2orlA6 LEU 32 HD13 -0.19 -0.03 -0.24 -0.04 0.93 0.43 2orlA6 LEU 32 HD23 -0.74 -0.00 -0.10 -0.04 0.89 -0.00 2orlA6 HIS 33 H 0.03 0.17 -0.08 -0.55 8.41 7.98 2orlA6 HIS 33 HA -0.12 0.03 0.36 -0.75 4.63 4.15 2orlA6 HIS 33 HB2 -0.09 0.07 -0.28 -0.04 3.26 2.93 2orlA6 HIS 33 HB3 -0.05 -0.01 -0.04 -0.04 3.20 3.06 2orlA6 HIS 33 HD2 -0.10 -0.05 -0.08 -0.04 6.97 6.68 2orlA6 HIS 33 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.69 2orlA6 GLY 34 H -0.06 0.10 0.36 -0.55 8.43 8.29 2orlA6 GLY 34 HA2 -0.08 0.07 0.29 -0.51 4.01 3.78 2orlA6 GLY 34 HA3 -0.08 0.20 0.76 -0.51 4.01 4.37 2orlA6 ILE 35 H -0.14 0.49 0.12 -0.55 8.25 8.17 2orlA6 ILE 35 HA 0.03 0.09 0.41 -0.75 4.18 3.96 2orlA6 ILE 35 HB -0.35 -0.06 0.00 -0.04 1.89 1.44 2orlA6 ILE 35 HG12 -0.50 0.00 0.17 -0.04 1.49 1.11 2orlA6 ILE 35 HG13 -0.82 -0.06 -0.08 -0.04 1.21 0.21 2orlA6 ILE 35 HG23 -0.16 0.01 -0.03 -0.04 0.93 0.72 2orlA6 ILE 35 HD13 -0.56 -0.02 0.04 -0.04 0.88 0.29 2orlA6 PHE 36 H -0.15 0.02 -0.11 -0.55 8.34 7.54 2orlA6 PHE 36 HA 0.06 0.13 0.36 -0.75 4.62 4.42 2orlA6 PHE 36 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.11 2orlA6 PHE 36 HB3 -0.02 0.04 -0.04 -0.04 3.06 2.99 2orlA6 PHE 36 HD2 -0.02 0.13 -0.24 -0.04 7.28 7.11 2orlA6 PHE 36 HE2 -0.04 0.05 -0.19 -0.04 7.38 7.16 2orlA6 PHE 36 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2orlA6 GLY 37 H 0.22 0.62 0.36 -0.55 8.43 9.08 2orlA6 GLY 37 HA2 0.01 -0.07 0.30 -0.51 4.01 3.74 2orlA6 GLY 37 HA3 0.02 0.11 0.65 -0.51 4.01 4.28 2orlA6 ARG 38 H 0.06 0.54 0.03 -0.55 8.46 8.54 2orlA6 ARG 38 HA -0.21 0.11 0.72 -0.75 4.34 4.20 2orlA6 ARG 38 HB2 0.08 0.17 0.12 -0.04 1.90 2.23 2orlA6 ARG 38 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 2orlA6 ARG 38 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2orlA6 ARG 38 HG3 0.00 0.04 -0.13 -0.04 1.67 1.55 2orlA6 ARG 38 HD2 0.02 0.33 -0.08 -0.04 3.22 3.46 2orlA6 ARG 38 HD3 0.06 -0.11 -0.05 -0.04 3.22 3.07 2orlA6 HIS 39 H -0.11 0.12 0.08 -0.55 8.41 7.95 2orlA6 HIS 39 HA -0.30 0.30 0.43 -0.75 4.63 4.31 2orlA6 HIS 39 HB2 -0.10 -0.00 -0.08 -0.04 3.26 3.03 2orlA6 HIS 39 HB3 -0.17 -0.01 -0.09 -0.04 3.20 2.89 2orlA6 HIS 39 HD2 -0.14 0.23 -0.09 -0.04 6.97 6.92 2orlA6 HIS 39 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 2orlA6 SER 40 H -0.38 0.15 -0.07 -0.55 8.46 7.62 2orlA6 SER 40 HA 0.14 -0.07 0.34 -0.75 4.49 4.15 2orlA6 SER 40 HB2 -0.17 0.24 0.19 -0.04 3.95 4.17 2orlA6 SER 40 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 2orlA6 GLY 41 H -0.22 0.03 0.17 -0.55 8.43 7.87 2orlA6 GLY 41 HA2 -2.43 -0.07 0.33 -0.51 4.01 1.33 2orlA6 GLY 41 HA3 -0.53 0.12 0.64 -0.51 4.01 3.72 2orlA6 GLN 42 H -0.06 0.05 0.08 -0.55 8.47 7.99 2orlA6 GLN 42 HA 0.07 0.24 0.83 -0.75 4.36 4.74 2orlA6 GLN 42 HB2 0.07 0.03 0.04 -0.04 2.15 2.25 2orlA6 GLN 42 HB3 0.07 -0.01 0.15 -0.04 2.02 2.19 2orlA6 GLN 42 HG2 0.04 0.07 -0.11 -0.04 2.40 2.35 2orlA6 GLN 42 HG3 0.03 0.21 -0.35 -0.04 2.39 2.24 2orlA6 GLN 42 HE21 0.22 0.08 -0.04 -0.04 6.97 7.18 2orlA6 GLN 42 HE22 0.30 0.04 0.03 -0.04 7.69 8.03 2orlA6 ALA 43 H 0.56 0.03 -0.07 -0.55 8.40 8.38 2orlA6 ALA 43 HA 0.23 0.11 0.45 -0.75 4.34 4.37 2orlA6 ALA 43 HB3 0.29 0.03 0.09 -0.04 1.41 1.78 2orlA6 GLU 44 H 0.18 0.21 0.17 -0.55 8.60 8.61 2orlA6 GLU 44 HA 0.10 0.06 0.48 -0.75 4.29 4.17 2orlA6 GLU 44 HB2 0.13 0.00 0.22 -0.04 2.09 2.40 2orlA6 GLU 44 HB3 0.08 0.01 0.10 -0.04 1.99 2.14 2orlA6 GLU 44 HG2 0.06 -0.00 0.06 -0.04 2.34 2.42 2orlA6 GLU 44 HG3 0.09 0.10 0.07 -0.04 2.34 2.56 2orlA6 GLY 45 H 0.01 0.33 0.29 -0.55 8.43 8.51 2orlA6 GLY 45 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2orlA6 GLY 45 HA3 0.06 0.17 0.78 -0.51 4.01 4.52 2orlA6 TYR 46 H -0.21 0.34 -0.01 -0.55 8.29 7.86 2orlA6 TYR 46 HA -0.23 0.16 0.82 -0.75 4.56 4.55 2orlA6 TYR 46 HB2 -0.65 0.08 -0.20 -0.04 3.06 2.25 2orlA6 TYR 46 HB3 -0.54 -0.16 -0.03 -0.04 2.98 2.21 2orlA6 TYR 46 HD2 -0.35 -0.05 -0.30 -0.04 7.15 6.41 2orlA6 TYR 46 HE2 -0.24 -0.02 -0.13 -0.04 6.85 6.42 2orlA6 SER 47 H -0.60 0.18 0.12 -0.55 8.46 7.62 2orlA6 SER 47 HA 0.01 0.09 0.71 -0.75 4.49 4.55 2orlA6 SER 47 HB2 -0.18 0.10 -0.06 -0.04 3.95 3.77 2orlA6 SER 47 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.86 2orlA6 TYR 48 H 0.27 0.10 0.11 -0.55 8.29 8.21 2orlA6 TYR 48 HA 0.12 0.16 0.56 -0.75 4.56 4.64 2orlA6 TYR 48 HB2 0.07 0.10 0.17 -0.04 3.06 3.36 2orlA6 TYR 48 HB3 0.11 -0.19 0.20 -0.04 2.98 3.06 2orlA6 TYR 48 HD2 0.14 0.03 0.03 -0.04 7.15 7.31 2orlA6 TYR 48 HE2 0.15 -0.01 -0.02 -0.04 6.85 6.93 2orlA6 THR 49 H 0.25 0.07 0.17 -0.55 8.28 8.22 2orlA6 THR 49 HA 0.07 0.29 0.77 -0.75 4.39 4.77 2orlA6 THR 49 HB 0.07 -0.07 0.04 -0.04 4.32 4.31 2orlA6 THR 49 HG23 0.08 0.09 -0.05 -0.04 1.22 1.30 2orlA6 ASP 50 H 0.04 0.26 0.14 -0.55 8.40 8.28 2orlA6 ASP 50 HA 0.02 0.08 0.34 -0.75 4.63 4.32 2orlA6 ASP 50 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2orlA6 ASP 50 HB3 0.02 0.01 0.16 -0.04 2.70 2.85 2orlA6 ALA 51 H 0.04 0.04 -0.26 -0.55 8.40 7.67 2orlA6 ALA 51 HA -0.01 0.17 0.40 -0.75 4.34 4.16 2orlA6 ALA 51 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 2orlA6 ASN 52 H 0.07 -0.01 -0.23 -0.55 8.53 7.83 2orlA6 ASN 52 HA 0.04 0.16 0.49 -0.75 4.76 4.70 2orlA6 ASN 52 HB2 0.20 0.03 0.04 -0.04 2.88 3.11 2orlA6 ASN 52 HB3 0.18 -0.16 0.14 -0.04 2.79 2.90 2orlA6 ASN 52 HD21 0.22 0.05 -0.00 -0.04 7.03 7.25 2orlA6 ASN 52 HD22 0.06 -0.10 -0.03 -0.04 7.74 7.62 2orlA6 ILE 53 H 0.02 0.35 -0.11 -0.55 8.25 7.96 2orlA6 ILE 53 HA -0.07 0.23 0.41 -0.75 4.18 4.00 2orlA6 ILE 53 HB -0.00 0.01 0.15 -0.04 1.89 2.00 2orlA6 ILE 53 HG12 -0.01 0.08 0.07 -0.04 1.49 1.59 2orlA6 ILE 53 HG13 0.06 -0.11 0.11 -0.04 1.21 1.23 2orlA6 ILE 53 HG23 -0.03 0.03 -0.06 -0.04 0.93 0.82 2orlA6 ILE 53 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 2orlA6 LYS 54 H -0.03 0.25 0.01 -0.55 8.42 8.10 2orlA6 LYS 54 HA -0.05 0.01 0.36 -0.75 4.32 3.88 2orlA6 LYS 54 HB2 -0.04 0.09 0.08 -0.04 1.87 1.96 2orlA6 LYS 54 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 2orlA6 LYS 54 HG2 -0.03 -0.05 0.09 -0.04 1.46 1.43 2orlA6 LYS 54 HG3 -0.02 0.09 0.19 -0.04 1.46 1.67 2orlA6 LYS 54 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 2orlA6 LYS 54 HD3 -0.02 -0.06 0.04 -0.04 1.68 1.60 2orlA6 LYS 54 HE2 -0.02 0.29 0.00 -0.04 2.99 3.23 2orlA6 LYS 54 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2orlA6 LYS 55 H -0.07 0.01 -1.41 -0.55 8.42 6.40 2orlA6 LYS 55 HA -0.11 0.06 0.51 -0.75 4.32 4.03 2orlA6 LYS 55 HB2 -0.12 0.26 0.11 -0.04 1.87 2.08 2orlA6 LYS 55 HB3 -0.10 0.20 0.14 -0.04 1.79 1.98 2orlA6 LYS 55 HG2 -0.15 -0.08 -0.02 -0.04 1.46 1.18 2orlA6 LYS 55 HG3 -0.14 -0.14 -0.06 -0.04 1.46 1.08 2orlA6 LYS 55 HD2 -0.34 0.09 0.02 -0.04 1.69 1.42 2orlA6 LYS 55 HD3 -0.99 -0.02 -0.03 -0.04 1.68 0.60 2orlA6 LYS 55 HE2 -0.14 0.07 0.11 -0.04 2.99 2.99 2orlA6 LYS 55 HE3 -0.20 0.00 0.03 -0.04 2.99 2.78 2orlA6 ASN 56 H -0.11 0.56 0.15 -0.55 8.53 8.58 2orlA6 ASN 56 HA -0.12 0.08 0.35 -0.75 4.76 4.32 2orlA6 ASN 56 HB2 -0.12 0.06 -0.20 -0.04 2.88 2.57 2orlA6 ASN 56 HB3 -0.18 -0.08 0.15 -0.04 2.79 2.64 2orlA6 ASN 56 HD21 -0.09 0.33 0.00 -0.04 7.03 7.23 2orlA6 ASN 56 HD22 -0.09 -0.07 -0.01 -0.04 7.74 7.53 2orlA6 VAL 57 H -0.31 0.06 -0.29 -0.55 8.24 7.16 2orlA6 VAL 57 HA -0.19 0.11 0.52 -0.75 4.13 3.82 2orlA6 VAL 57 HB -0.32 0.04 0.04 -0.04 2.12 1.84 2orlA6 VAL 57 HG13 -1.23 -0.03 -0.25 -0.04 0.97 -0.58 2orlA6 VAL 57 HG23 -0.07 0.02 0.01 -0.04 0.95 0.86 2orlA6 LEU 58 H -0.16 0.14 0.15 -0.55 8.37 7.95 2orlA6 LEU 58 HA -0.37 0.45 0.65 -0.75 4.35 4.33 2orlA6 LEU 58 HB2 -0.10 0.06 0.03 -0.04 1.64 1.58 2orlA6 LEU 58 HB3 -0.09 -0.11 0.14 -0.04 1.64 1.54 2orlA6 LEU 58 HG -0.25 0.15 -0.37 -0.04 1.64 1.14 2orlA6 LEU 58 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 2orlA6 LEU 58 HD23 -0.04 -0.04 -0.21 -0.04 0.89 0.56 2orlA6 TRP 59 H -0.34 0.65 0.22 -0.55 7.97 7.95 2orlA6 TRP 59 HA -0.01 -0.12 0.32 -0.75 4.62 4.05 2orlA6 TRP 59 HB2 -0.09 0.20 0.06 -0.04 3.23 3.36 2orlA6 TRP 59 HB3 -0.11 -0.07 -0.11 -0.04 3.23 2.90 2orlA6 TRP 59 HD1 -0.13 0.13 -0.14 -0.04 7.22 7.04 2orlA6 TRP 59 HE1 -0.15 -0.15 -0.11 -0.04 10.20 9.74 2orlA6 TRP 59 HE3 -0.07 -0.10 -0.19 -0.04 7.59 7.19 2orlA6 TRP 59 HZ2 -0.36 -0.06 -0.02 -0.04 7.44 6.96 2orlA6 TRP 59 HZ3 -0.15 0.03 -0.10 -0.04 7.13 6.86 2orlA6 TRP 59 HH2 -1.23 0.01 -0.06 -0.04 7.19 5.88 2orlA6 ASP 60 H 0.24 0.01 0.22 -0.55 8.40 8.33 2orlA6 ASP 60 HA 0.14 0.24 0.73 -0.75 4.63 4.98 2orlA6 ASP 60 HB2 0.02 0.15 0.08 -0.04 2.71 2.91 2orlA6 ASP 60 HB3 0.05 0.18 0.14 -0.04 2.70 3.02 2orlA6 GLU 61 H -0.08 0.20 0.13 -0.55 8.60 8.31 2orlA6 GLU 61 HA -0.20 0.12 0.40 -0.75 4.29 3.85 2orlA6 GLU 61 HB2 -0.21 0.03 0.16 -0.04 2.09 2.04 2orlA6 GLU 61 HB3 -0.23 0.02 0.06 -0.04 1.99 1.80 2orlA6 GLU 61 HG2 -0.33 0.03 -0.01 -0.04 2.34 2.00 2orlA6 GLU 61 HG3 -0.34 -0.01 0.03 -0.04 2.34 1.98 2orlA6 ASN 62 H -0.05 0.05 -0.02 -0.55 8.53 7.96 2orlA6 ASN 62 HA -0.06 0.18 0.53 -0.75 4.76 4.65 2orlA6 ASN 62 HB2 -0.08 0.04 0.04 -0.04 2.88 2.83 2orlA6 ASN 62 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.81 2orlA6 ASN 62 HD21 -0.00 -0.03 -0.16 -0.04 7.03 6.80 2orlA6 ASN 62 HD22 0.00 0.06 -0.10 -0.04 7.74 7.67 2orlA6 ASN 63 H 0.04 0.04 -0.07 -0.55 8.53 7.99 2orlA6 ASN 63 HA 0.04 0.10 0.29 -0.75 4.76 4.43 2orlA6 ASN 63 HB2 0.01 0.09 0.10 -0.04 2.88 3.03 2orlA6 ASN 63 HB3 0.10 -0.20 0.15 -0.04 2.79 2.80 2orlA6 ASN 63 HD21 -0.06 0.01 -0.02 -0.04 7.03 6.91 2orlA6 ASN 63 HD22 -0.22 0.02 -0.17 -0.04 7.74 7.32 2orlA6 MET 64 H 0.26 0.33 -0.35 -0.55 8.47 8.16 2orlA6 MET 64 HA 0.42 0.03 0.33 -0.75 4.52 4.55 2orlA6 MET 64 HB2 0.25 0.07 0.03 -0.04 2.15 2.46 2orlA6 MET 64 HB3 0.19 0.08 0.00 -0.04 2.03 2.26 2orlA6 MET 64 HG2 -0.07 -0.03 -0.11 -0.04 2.63 2.38 2orlA6 MET 64 HG3 -0.43 -0.01 -0.01 -0.04 2.56 2.07 2orlA6 MET 64 HE3 0.14 0.01 -0.09 -0.04 2.10 2.12 2orlA6 SER 65 H 0.11 0.33 -0.31 -0.55 8.46 8.05 2orlA6 SER 65 HA 0.08 -0.01 0.40 -0.75 4.49 4.21 2orlA6 SER 65 HB2 0.05 0.12 0.08 -0.04 3.95 4.16 2orlA6 SER 65 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 2orlA6 GLU 66 H 0.07 0.32 -0.18 -0.55 8.60 8.26 2orlA6 GLU 66 HA 0.01 0.03 0.28 -0.75 4.29 3.85 2orlA6 GLU 66 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.04 2orlA6 GLU 66 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2orlA6 GLU 66 HG2 -0.18 0.02 -0.08 -0.04 2.34 2.06 2orlA6 GLU 66 HG3 -0.42 0.00 -0.24 -0.04 2.34 1.64 2orlA6 TYR 67 H 0.18 0.28 -0.41 -0.55 8.29 7.78 2orlA6 TYR 67 HA -0.05 0.13 0.44 -0.75 4.56 4.32 2orlA6 TYR 67 HB2 0.04 0.00 -0.03 -0.04 3.06 3.03 2orlA6 TYR 67 HB3 0.32 0.08 0.06 -0.04 2.98 3.41 2orlA6 TYR 67 HD2 0.21 0.06 -0.06 -0.04 7.15 7.31 2orlA6 TYR 67 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 2orlA6 LEU 68 H 0.17 0.59 0.06 -0.55 8.37 8.64 2orlA6 LEU 68 HA -0.12 -0.03 0.32 -0.75 4.35 3.76 2orlA6 LEU 68 HB2 0.06 0.03 0.10 -0.04 1.64 1.80 2orlA6 LEU 68 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.54 2orlA6 LEU 68 HG 0.06 0.24 -0.01 -0.04 1.64 1.89 2orlA6 LEU 68 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 2orlA6 LEU 68 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2orlA6 THR 69 H 0.03 0.49 -0.34 -0.55 8.28 7.92 2orlA6 THR 69 HA 0.03 0.03 0.09 -0.75 4.39 3.79 2orlA6 THR 69 HB 0.02 0.06 -0.08 -0.04 4.32 4.28 2orlA6 THR 69 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2orlA6 ASN 70 H -0.03 0.27 -0.60 -0.55 8.53 7.62 2orlA6 ASN 70 HA -0.02 0.18 0.42 -0.75 4.76 4.58 2orlA6 ASN 70 HB2 0.02 0.16 -0.28 -0.04 2.88 2.73 2orlA6 ASN 70 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 2orlA6 ASN 70 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 2orlA6 ASN 70 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 2orlA6 PRO 71 HA -0.35 0.07 0.39 -0.51 4.44 4.03 2orlA6 PRO 71 HB2 -0.03 0.06 -0.03 -0.04 2.28 2.24 2orlA6 PRO 71 HB3 -0.80 -0.01 0.03 -0.04 2.02 1.21 2orlA6 PRO 71 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 2orlA6 PRO 71 HG3 -0.04 -0.04 -0.05 -0.04 2.03 1.86 2orlA6 PRO 71 HD2 -0.04 0.19 -0.14 -0.04 3.68 3.65 2orlA6 PRO 71 HD3 -0.15 0.27 -0.04 -0.04 3.65 3.70 2orlA6 LYS 72 H 0.02 0.16 -0.13 -0.55 8.42 7.92 2orlA6 LYS 72 HA 0.09 0.13 0.40 -0.75 4.32 4.19 2orlA6 LYS 72 HB2 0.04 -0.01 0.01 -0.04 1.87 1.87 2orlA6 LYS 72 HB3 0.05 0.00 -0.02 -0.04 1.79 1.77 2orlA6 LYS 72 HG2 0.06 0.08 -0.02 -0.04 1.46 1.54 2orlA6 LYS 72 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2orlA6 LYS 72 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2orlA6 LYS 72 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.63 2orlA6 LYS 72 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2orlA6 LYS 72 HE3 0.06 -0.10 -0.03 -0.04 2.99 2.88 2orlA6 LYS 73 H 0.07 0.08 -0.40 -0.55 8.42 7.61 2orlA6 LYS 73 HA 0.07 0.08 0.49 -0.75 4.32 4.21 2orlA6 LYS 73 HB2 0.06 -0.04 0.02 -0.04 1.87 1.86 2orlA6 LYS 73 HB3 0.09 0.10 0.03 -0.04 1.79 1.97 2orlA6 LYS 73 HG2 0.06 -0.02 -0.04 -0.04 1.46 1.42 2orlA6 LYS 73 HG3 0.10 0.04 -0.20 -0.04 1.46 1.36 2orlA6 LYS 73 HD2 0.06 0.03 0.09 -0.04 1.69 1.83 2orlA6 LYS 73 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2orlA6 LYS 73 HE2 0.04 -0.03 0.01 -0.04 2.99 2.98 2orlA6 LYS 73 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2orlA6 TYR 74 H 0.25 0.32 -0.17 -0.55 8.29 8.14 2orlA6 TYR 74 HA 0.10 0.05 0.50 -0.75 4.56 4.46 2orlA6 TYR 74 HB2 0.17 0.09 0.08 -0.04 3.06 3.36 2orlA6 TYR 74 HB3 0.33 -0.01 0.12 -0.04 2.98 3.37 2orlA6 TYR 74 HD2 0.26 -0.01 -0.06 -0.04 7.15 7.31 2orlA6 TYR 74 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 2orlA6 ILE 75 H 0.28 0.61 -0.03 -0.55 8.25 8.56 2orlA6 ILE 75 HA -0.03 0.23 0.73 -0.75 4.18 4.36 2orlA6 ILE 75 HB 0.32 0.02 0.11 -0.04 1.89 2.30 2orlA6 ILE 75 HG12 0.00 0.15 -0.16 -0.04 1.49 1.45 2orlA6 ILE 75 HG13 0.47 -0.02 -0.19 -0.04 1.21 1.43 2orlA6 ILE 75 HG23 0.12 -0.05 -0.33 -0.04 0.93 0.63 2orlA6 ILE 75 HD13 0.29 -0.05 -0.03 -0.04 0.88 1.04 2orlA6 PRO 76 HA 0.05 0.19 0.46 -0.51 4.44 4.62 2orlA6 PRO 76 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 2orlA6 PRO 76 HB3 0.02 0.09 0.06 -0.04 2.02 2.15 2orlA6 PRO 76 HG2 -0.00 -0.07 0.12 -0.04 2.03 2.03 2orlA6 PRO 76 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 2orlA6 PRO 76 HD2 -0.04 0.04 0.16 -0.04 3.68 3.81 2orlA6 PRO 76 HD3 -0.03 0.36 -0.16 -0.04 3.65 3.78 2orlA6 GLY 77 H 0.06 0.26 0.27 -0.55 8.43 8.47 2orlA6 GLY 77 HA2 0.05 0.04 0.30 -0.51 4.01 3.88 2orlA6 GLY 77 HA3 0.04 0.12 0.75 -0.51 4.01 4.42 2orlA6 THR 78 H 0.10 0.41 -0.07 -0.55 8.28 8.17 2orlA6 THR 78 HA 0.14 -0.10 0.30 -0.75 4.39 3.97 2orlA6 THR 78 HB 0.20 0.18 0.03 -0.04 4.32 4.69 2orlA6 THR 78 HG23 0.17 -0.00 -0.25 -0.04 1.22 1.10 2orlA6 LYS 79 H 0.15 0.05 0.12 -0.55 8.42 8.18 2orlA6 LYS 79 HA 0.08 0.14 0.30 -0.75 4.32 4.08 2orlA6 LYS 79 HB2 0.12 -0.04 0.07 -0.04 1.87 1.98 2orlA6 LYS 79 HB3 0.08 0.07 0.09 -0.04 1.79 2.00 2orlA6 LYS 79 HG2 0.06 0.04 0.04 -0.04 1.46 1.56 2orlA6 LYS 79 HG3 0.10 -0.12 0.05 -0.04 1.46 1.44 2orlA6 LYS 79 HD2 0.09 0.07 0.05 -0.04 1.69 1.86 2orlA6 LYS 79 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 2orlA6 LYS 79 HE2 -0.10 0.07 0.04 -0.04 2.99 2.96 2orlA6 LYS 79 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 2orlA6 MET 80 H 0.17 -0.01 -0.27 -0.55 8.47 7.81 2orlA6 MET 80 HA 0.10 0.08 0.51 -0.75 4.52 4.45 2orlA6 MET 80 HB2 0.18 0.05 0.03 -0.04 2.15 2.37 2orlA6 MET 80 HB3 0.23 -0.02 0.08 -0.04 2.03 2.28 2orlA6 MET 80 HG2 0.09 -0.01 -0.03 -0.04 2.63 2.64 2orlA6 MET 80 HG3 0.17 -0.15 -0.17 -0.04 2.56 2.37 2orlA6 MET 80 HE3 0.12 -0.00 -0.04 -0.04 2.10 2.13 2orlA6 ALA 81 H 0.09 0.30 0.27 -0.55 8.40 8.51 2orlA6 ALA 81 HA 0.06 0.15 0.55 -0.75 4.34 4.34 2orlA6 ALA 81 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2orlA6 PHE 82 H 0.20 0.08 -0.41 -0.55 8.34 7.67 2orlA6 PHE 82 HA 0.00 0.11 0.25 -0.75 4.62 4.23 2orlA6 PHE 82 HB2 0.02 0.02 0.07 -0.04 3.15 3.22 2orlA6 PHE 82 HB3 0.00 0.00 -0.00 -0.04 3.06 3.02 2orlA6 PHE 82 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 2orlA6 PHE 82 HE2 0.00 -0.06 0.09 -0.04 7.38 7.37 2orlA6 PHE 82 HZ 0.01 -0.05 0.02 -0.04 7.32 7.27 2orlA6 GLY 83 H -0.01 0.09 -0.56 -0.55 8.43 7.40 2orlA6 GLY 83 HA2 -0.08 -0.00 0.35 -0.51 4.01 3.77 2orlA6 GLY 83 HA3 -0.22 0.12 0.49 -0.51 4.01 3.89 2orlA6 GLY 84 H -0.36 0.18 -0.73 -0.55 8.43 6.97 2orlA6 GLY 84 HA2 0.20 -0.04 0.32 -0.51 4.01 3.98 2orlA6 GLY 84 HA3 0.01 0.26 0.34 -0.51 4.01 4.11 2orlA6 LEU 85 H 0.29 0.12 0.04 -0.55 8.37 8.27 2orlA6 LEU 85 HA 0.03 0.02 0.46 -0.75 4.35 4.10 2orlA6 LEU 85 HB2 0.18 0.00 0.11 -0.04 1.64 1.89 2orlA6 LEU 85 HB3 0.11 -0.05 0.00 -0.04 1.64 1.66 2orlA6 LEU 85 HG 0.57 0.04 0.02 -0.04 1.64 2.23 2orlA6 LEU 85 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.00 2orlA6 LEU 85 HD23 0.12 0.01 0.00 -0.04 0.89 0.98 2orlA6 LYS 86 H -0.00 0.27 0.31 -0.55 8.42 8.45 2orlA6 LYS 86 HA 0.02 0.13 0.35 -0.75 4.32 4.06 2orlA6 LYS 86 HB2 0.00 -0.08 0.08 -0.04 1.87 1.82 2orlA6 LYS 86 HB3 0.01 -0.02 0.11 -0.04 1.79 1.84 2orlA6 LYS 86 HG2 -0.02 0.28 0.24 -0.04 1.46 1.91 2orlA6 LYS 86 HG3 -0.02 -0.06 0.10 -0.04 1.46 1.43 2orlA6 LYS 86 HD2 -0.00 -0.11 0.06 -0.04 1.69 1.60 2orlA6 LYS 86 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 2orlA6 LYS 86 HE2 -0.03 -0.11 0.08 -0.04 2.99 2.89 2orlA6 LYS 86 HE3 -0.01 -0.10 0.09 -0.04 2.99 2.93 2orlA6 LYS 87 H 0.03 0.05 -0.25 -0.55 8.42 7.70 2orlA6 LYS 87 HA 0.03 0.08 0.50 -0.75 4.32 4.16 2orlA6 LYS 87 HB2 0.04 -0.03 0.13 -0.04 1.87 1.97 2orlA6 LYS 87 HB3 0.03 -0.08 0.02 -0.04 1.79 1.71 2orlA6 LYS 87 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 2orlA6 LYS 87 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2orlA6 LYS 87 HD2 0.02 -0.10 0.02 -0.04 1.69 1.59 2orlA6 LYS 87 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 2orlA6 LYS 87 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 2orlA6 LYS 87 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2orlA6 GLU 88 H 0.03 0.28 0.25 -0.55 8.60 8.61 2orlA6 GLU 88 HA 0.06 0.11 0.31 -0.75 4.29 4.02 2orlA6 GLU 88 HB2 0.04 0.13 0.16 -0.04 2.09 2.39 2orlA6 GLU 88 HB3 0.04 -0.02 0.11 -0.04 1.99 2.09 2orlA6 GLU 88 HG2 0.09 -0.08 -0.08 -0.04 2.34 2.23 2orlA6 GLU 88 HG3 0.07 0.06 0.01 -0.04 2.34 2.44 2orlA6 LYS 89 H 0.03 0.13 -0.08 -0.55 8.42 7.94 2orlA6 LYS 89 HA 0.01 0.10 0.43 -0.75 4.32 4.11 2orlA6 LYS 89 HB2 0.01 0.00 0.04 -0.04 1.87 1.88 2orlA6 LYS 89 HB3 -0.00 0.06 0.09 -0.04 1.79 1.90 2orlA6 LYS 89 HG2 0.02 -0.13 0.13 -0.04 1.46 1.44 2orlA6 LYS 89 HG3 0.01 0.06 0.05 -0.04 1.46 1.53 2orlA6 LYS 89 HD2 0.00 0.04 0.04 -0.04 1.69 1.73 2orlA6 LYS 89 HD3 -0.01 0.03 0.05 -0.04 1.68 1.70 2orlA6 LYS 89 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 2orlA6 LYS 89 HE3 0.02 -0.24 -0.06 -0.04 2.99 2.67 2orlA6 ASP 90 H 0.04 0.08 -0.33 -0.55 8.40 7.65 2orlA6 ASP 90 HA 0.04 0.03 0.32 -0.75 4.63 4.27 2orlA6 ASP 90 HB2 0.05 0.22 0.10 -0.04 2.71 3.04 2orlA6 ASP 90 HB3 0.06 0.02 -0.02 -0.04 2.70 2.72 2orlA6 ARG 91 H 0.07 0.41 -0.14 -0.55 8.46 8.25 2orlA6 ARG 91 HA 0.09 0.00 0.52 -0.75 4.34 4.20 2orlA6 ARG 91 HB2 0.11 0.07 0.03 -0.04 1.90 2.07 2orlA6 ARG 91 HB3 0.10 -0.07 0.01 -0.04 1.80 1.80 2orlA6 ARG 91 HG2 0.09 -0.08 -0.04 -0.04 1.67 1.59 2orlA6 ARG 91 HG3 0.08 0.17 -0.04 -0.04 1.67 1.84 2orlA6 ARG 91 HD2 0.07 -0.13 -0.07 -0.04 3.22 3.05 2orlA6 ARG 91 HD3 0.07 0.40 -0.10 -0.04 3.22 3.54 2orlA6 ASN 92 H 0.11 0.60 -0.09 -0.55 8.53 8.60 2orlA6 ASN 92 HA 0.47 -0.03 0.37 -0.75 4.76 4.81 2orlA6 ASN 92 HB2 -0.01 0.19 0.28 -0.04 2.88 3.31 2orlA6 ASN 92 HB3 -0.25 0.38 0.16 -0.04 2.79 3.03 2orlA6 ASN 92 HD21 -0.04 0.01 0.15 -0.04 7.03 7.12 2orlA6 ASN 92 HD22 0.04 0.39 0.18 -0.04 7.74 8.32 2orlA6 ASP 93 H 0.04 0.43 -0.11 -0.55 8.40 8.21 2orlA6 ASP 93 HA 0.05 -0.08 0.46 -0.75 4.63 4.31 2orlA6 ASP 93 HB2 0.01 0.17 0.11 -0.04 2.71 2.95 2orlA6 ASP 93 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 2orlA6 LEU 94 H 0.10 0.39 -0.20 -0.55 8.37 8.11 2orlA6 LEU 94 HA 0.14 -0.08 0.42 -0.75 4.35 4.07 2orlA6 LEU 94 HB2 0.10 0.16 0.27 -0.04 1.64 2.13 2orlA6 LEU 94 HB3 0.08 -0.01 0.02 -0.04 1.64 1.69 2orlA6 LEU 94 HG 0.09 -0.03 0.09 -0.04 1.64 1.75 2orlA6 LEU 94 HD13 0.08 0.02 -0.08 -0.04 0.93 0.90 2orlA6 LEU 94 HD23 0.12 -0.03 0.03 -0.04 0.89 0.97 2orlA6 ILE 95 H 0.18 0.59 -0.20 -0.55 8.25 8.27 2orlA6 ILE 95 HA 0.22 0.01 0.38 -0.75 4.18 4.03 2orlA6 ILE 95 HB 0.23 0.12 0.16 -0.04 1.89 2.35 2orlA6 ILE 95 HG12 0.14 -0.06 0.01 -0.04 1.49 1.55 2orlA6 ILE 95 HG13 0.16 0.29 0.07 -0.04 1.21 1.69 2orlA6 ILE 95 HG23 -0.05 -0.01 -0.00 -0.04 0.93 0.82 2orlA6 ILE 95 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 2orlA6 THR 96 H 0.20 0.36 -0.08 -0.55 8.28 8.22 2orlA6 THR 96 HA 0.09 0.05 0.29 -0.75 4.39 4.07 2orlA6 THR 96 HB 0.10 -0.08 -0.08 -0.04 4.32 4.23 2orlA6 THR 96 HG23 0.08 0.04 -0.09 -0.04 1.22 1.22 2orlA6 TYR 97 H 0.20 0.42 -0.28 -0.55 8.29 8.08 2orlA6 TYR 97 HA 0.01 -0.03 0.43 -0.75 4.56 4.21 2orlA6 TYR 97 HB2 0.01 -0.11 0.11 -0.04 3.06 3.03 2orlA6 TYR 97 HB3 -0.01 0.15 0.14 -0.04 2.98 3.21 2orlA6 TYR 97 HD2 -0.10 -0.05 -0.00 -0.04 7.15 6.96 2orlA6 TYR 97 HE2 -0.34 0.01 -0.05 -0.04 6.85 6.42 2orlA6 LEU 98 H 0.05 0.53 0.05 -0.55 8.37 8.45 2orlA6 LEU 98 HA -0.36 0.03 0.45 -0.75 4.35 3.70 2orlA6 LEU 98 HB2 -0.03 0.14 0.17 -0.04 1.64 1.87 2orlA6 LEU 98 HB3 0.32 0.03 0.06 -0.04 1.64 2.00 2orlA6 LEU 98 HG -0.29 -0.02 0.00 -0.04 1.64 1.29 2orlA6 LEU 98 HD13 -0.41 -0.01 0.00 -0.04 0.93 0.47 2orlA6 LEU 98 HD23 -0.47 0.00 -0.03 -0.04 0.89 0.35 2orlA6 LYS 99 H 0.18 0.78 -0.02 -0.55 8.42 8.82 2orlA6 LYS 99 HA -0.00 -0.01 0.39 -0.75 4.32 3.95 2orlA6 LYS 99 HB2 -0.47 -0.07 0.04 -0.04 1.87 1.32 2orlA6 LYS 99 HB3 -0.06 0.31 0.05 -0.04 1.79 2.04 2orlA6 LYS 99 HG2 -0.03 0.10 -0.09 -0.04 1.46 1.40 2orlA6 LYS 99 HG3 -0.11 -0.01 -0.16 -0.04 1.46 1.13 2orlA6 LYS 99 HD2 -0.11 -0.05 -0.09 -0.04 1.69 1.40 2orlA6 LYS 99 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 2orlA6 LYS 99 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.78 2orlA6 LYS 99 HE3 -0.08 0.04 -0.04 -0.04 2.99 2.87 2orlA6 LYS 100 H -0.01 0.39 -0.35 -0.55 8.42 7.90 2orlA6 LYS 100 HA -0.01 0.05 0.37 -0.75 4.32 3.97 2orlA6 LYS 100 HB2 0.03 0.23 0.23 -0.04 1.87 2.32 2orlA6 LYS 100 HB3 0.01 -0.01 0.07 -0.04 1.79 1.83 2orlA6 LYS 100 HG2 0.04 -0.12 0.06 -0.04 1.46 1.40 2orlA6 LYS 100 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 2orlA6 LYS 100 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 2orlA6 LYS 100 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2orlA6 LYS 100 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2orlA6 LYS 100 HE3 0.01 -0.03 0.06 -0.04 2.99 2.99 2orlA6 ALA 101 H -0.12 0.32 -0.22 -0.55 8.40 7.83 2orlA6 ALA 101 HA -0.06 0.05 0.55 -0.75 4.34 4.12 2orlA6 ALA 101 HB3 -0.33 0.01 0.11 -0.04 1.41 1.16 2orlA6 THR 102 H 0.04 0.49 -0.00 -0.55 8.28 8.26 2orlA6 THR 102 HA 0.02 0.03 0.60 -0.75 4.39 4.29 2orlA6 THR 102 HB 0.20 0.06 0.07 -0.04 4.32 4.61 2orlA6 THR 102 HG23 0.07 -0.04 0.02 -0.04 1.22 1.23 2orlA6 GLU 103 H 0.02 0.42 -0.11 -0.55 8.60 8.39 2orlA6 GLU 103 HA -0.00 0.22 0.65 -0.75 4.29 4.41 2orlA6 GLU 103 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.03 2orlA6 GLU 103 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 2orlA6 GLU 103 HG2 -0.05 -0.07 -0.03 -0.04 2.34 2.14 2orlA6 GLU 103 HG3 -0.01 0.27 0.15 -0.04 2.34 2.71