============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 20 1.000 22.617 10.755 -17.448 -99.200 -91.000 TYR 22 0.840 15.761 6.482 -16.796 -99.200 -91.000 HIS 28 0.900 6.299 -0.503 -3.037 -99.200 -91.000 TYR 47 0.840 22.878 9.972 -9.900 -99.200 -91.000 TRP 49 1.040 27.540 8.162 -9.647 -99.200 -91.000 TRP6 49 1.020 25.767 6.784 -8.797 -99.200 -91.000 TYR 52 0.840 27.447 -2.077 -12.881 -99.200 -91.000 HIS 53 0.900 20.278 0.554 -17.414 -99.200 -91.000 TYR 57 0.840 16.211 -2.303 -7.497 -99.200 -91.000 HIS 81 0.900 19.494 16.309 -26.760 -99.200 -91.000 HIS 89 0.900 15.126 11.154 -27.104 -99.200 -91.000 TYR 91 0.840 18.779 6.683 -26.244 -99.200 -91.000 TYR 93 0.840 16.914 -3.040 -24.455 -99.200 -91.000 TYR 97 0.840 16.923 -4.158 -12.725 -99.200 -91.000 HIS 102 0.900 12.298 4.804 -20.745 -99.200 -91.000 TYR 113 0.840 12.770 23.472 -16.985 -99.200 -91.000 TYR 116 0.840 15.473 24.098 -22.270 -99.200 -91.000 TRP 120 1.040 8.423 9.481 -24.046 -99.200 -91.000 TRP6 120 1.020 7.668 7.208 -24.155 -99.200 -91.000 TYR 125 0.840 17.774 -2.537 -30.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ai6A18 MET 1 HA 0.00 -0.07 0.22 -0.75 4.52 3.91 2ai6A18 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 2ai6A18 MET 1 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 2ai6A18 MET 1 HG2 0.00 -0.03 -0.05 -0.04 2.63 2.51 2ai6A18 MET 1 HG3 0.00 0.02 -0.26 -0.04 2.56 2.28 2ai6A18 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 2ai6A18 ALA 2 H 0.00 0.26 0.15 -0.55 8.40 8.26 2ai6A18 ALA 2 HA 0.00 0.09 0.53 -0.75 4.34 4.21 2ai6A18 ALA 2 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2ai6A18 VAL 3 H 0.00 0.13 0.09 -0.55 8.24 7.92 2ai6A18 VAL 3 HA 0.00 0.05 0.49 -0.75 4.13 3.91 2ai6A18 VAL 3 HB 0.01 -0.06 -0.10 -0.04 2.12 1.93 2ai6A18 VAL 3 HG13 0.00 0.01 -0.05 -0.04 0.97 0.90 2ai6A18 VAL 3 HG23 0.01 0.03 -0.18 -0.04 0.95 0.77 2ai6A18 ALA 4 H 0.01 0.07 0.09 -0.55 8.40 8.02 2ai6A18 ALA 4 HA 0.01 0.13 0.55 -0.75 4.34 4.27 2ai6A18 ALA 4 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2ai6A18 ASP 5 H 0.01 0.26 0.15 -0.55 8.40 8.27 2ai6A18 ASP 5 HA 0.01 0.16 0.68 -0.75 4.63 4.72 2ai6A18 ASP 5 HB2 0.01 0.22 -0.18 -0.04 2.71 2.71 2ai6A18 ASP 5 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 2ai6A18 LEU 6 H 0.01 0.19 0.08 -0.55 8.37 8.10 2ai6A18 LEU 6 HA 0.00 0.10 0.28 -0.75 4.35 3.98 2ai6A18 LEU 6 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 2ai6A18 LEU 6 HB3 0.00 0.09 -0.12 -0.04 1.64 1.57 2ai6A18 LEU 6 HG 0.02 -0.06 -0.07 -0.04 1.64 1.49 2ai6A18 LEU 6 HD13 0.02 0.01 -0.32 -0.04 0.93 0.60 2ai6A18 LEU 6 HD23 0.00 0.02 -0.36 -0.04 0.89 0.50 2ai6A18 ALA 7 H 0.01 0.01 -0.32 -0.55 8.40 7.56 2ai6A18 ALA 7 HA 0.00 0.14 0.41 -0.75 4.34 4.14 2ai6A18 ALA 7 HB3 0.00 0.00 -0.00 -0.04 1.41 1.38 2ai6A18 LEU 8 H 0.01 0.24 -0.35 -0.55 8.37 7.73 2ai6A18 LEU 8 HA 0.01 0.12 0.55 -0.75 4.35 4.28 2ai6A18 LEU 8 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 2ai6A18 LEU 8 HB3 0.01 0.02 0.06 -0.04 1.64 1.68 2ai6A18 LEU 8 HG 0.01 -0.12 -0.05 -0.04 1.64 1.44 2ai6A18 LEU 8 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2ai6A18 LEU 8 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 2ai6A18 ILE 9 H 0.01 0.12 -0.28 -0.55 8.25 7.55 2ai6A18 ILE 9 HA 0.01 0.01 0.45 -0.75 4.18 3.90 2ai6A18 ILE 9 HB 0.01 0.17 0.03 -0.04 1.89 2.06 2ai6A18 ILE 9 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.38 2ai6A18 ILE 9 HG13 0.01 0.04 -0.08 -0.04 1.21 1.13 2ai6A18 ILE 9 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 2ai6A18 ILE 9 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.69 2ai6A18 PRO 10 HA 0.02 0.06 0.40 -0.51 4.44 4.41 2ai6A18 PRO 10 HB2 0.04 -0.04 -0.10 -0.04 2.28 2.15 2ai6A18 PRO 10 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2ai6A18 PRO 10 HG2 0.04 -0.03 0.04 -0.04 2.03 2.04 2ai6A18 PRO 10 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 2ai6A18 PRO 10 HD2 0.03 0.01 0.15 -0.04 3.68 3.83 2ai6A18 PRO 10 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 2ai6A18 ASP 11 H 0.02 0.13 0.16 -0.55 8.40 8.16 2ai6A18 ASP 11 HA 0.01 0.17 0.37 -0.75 4.63 4.42 2ai6A18 ASP 11 HB2 0.01 0.09 0.12 -0.04 2.71 2.89 2ai6A18 ASP 11 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 2ai6A18 VAL 12 H 0.02 0.21 0.10 -0.55 8.24 8.02 2ai6A18 VAL 12 HA 0.01 0.22 0.87 -0.75 4.13 4.48 2ai6A18 VAL 12 HB 0.00 0.03 -0.03 -0.04 2.12 2.08 2ai6A18 VAL 12 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.70 2ai6A18 VAL 12 HG23 -0.01 -0.01 -0.42 -0.04 0.95 0.47 2ai6A18 ASP 13 H -0.00 0.49 0.09 -0.55 8.40 8.43 2ai6A18 ASP 13 HA 0.02 0.08 0.40 -0.75 4.63 4.38 2ai6A18 ASP 13 HB2 0.08 0.13 0.03 -0.04 2.71 2.91 2ai6A18 ASP 13 HB3 0.14 -0.04 0.06 -0.04 2.70 2.81 2ai6A18 ILE 14 H -0.06 0.33 0.10 -0.55 8.25 8.07 2ai6A18 ILE 14 HA -0.60 0.17 0.80 -0.75 4.18 3.79 2ai6A18 ILE 14 HB -0.01 0.04 -0.04 -0.04 1.89 1.84 2ai6A18 ILE 14 HG12 -0.04 -0.05 -0.18 -0.04 1.49 1.17 2ai6A18 ILE 14 HG13 -0.03 0.07 -0.41 -0.04 1.21 0.81 2ai6A18 ILE 14 HG23 -0.07 -0.05 -0.34 -0.04 0.93 0.43 2ai6A18 ILE 14 HD13 0.02 -0.00 -0.20 -0.04 0.88 0.66 2ai6A18 ASP 15 H -0.77 0.42 0.21 -0.55 8.40 7.71 2ai6A18 ASP 15 HA -0.20 0.05 0.60 -0.75 4.63 4.33 2ai6A18 ASP 15 HB2 -0.60 -0.11 0.20 -0.04 2.71 2.16 2ai6A18 ASP 15 HB3 -1.86 0.00 0.02 -0.04 2.70 0.82 2ai6A18 SER 16 H -0.07 0.15 0.15 -0.55 8.46 8.15 2ai6A18 SER 16 HA -0.00 0.10 0.13 -0.75 4.49 3.96 2ai6A18 SER 16 HB2 0.00 -0.04 0.02 -0.04 3.95 3.90 2ai6A18 SER 16 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 2ai6A18 ASP 17 H -0.00 0.14 -0.27 -0.55 8.40 7.71 2ai6A18 ASP 17 HA 0.11 0.06 0.64 -0.75 4.63 4.69 2ai6A18 ASP 17 HB2 0.04 0.11 -0.25 -0.04 2.71 2.56 2ai6A18 ASP 17 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2ai6A18 GLY 18 H 0.16 0.32 0.19 -0.55 8.43 8.56 2ai6A18 GLY 18 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 2ai6A18 GLY 18 HA3 0.16 0.09 0.67 -0.51 4.01 4.42 2ai6A18 VAL 19 H 0.17 0.24 0.13 -0.55 8.24 8.23 2ai6A18 VAL 19 HA 0.04 0.30 1.03 -0.75 4.13 4.74 2ai6A18 VAL 19 HB 0.07 -0.01 0.20 -0.04 2.12 2.33 2ai6A18 VAL 19 HG13 0.05 0.00 0.00 -0.04 0.97 0.99 2ai6A18 VAL 19 HG23 0.05 -0.02 -0.08 -0.04 0.95 0.86 2ai6A18 PHE 20 H -0.25 0.76 0.33 -0.55 8.34 8.63 2ai6A18 PHE 20 HA -0.04 0.14 0.56 -0.75 4.62 4.53 2ai6A18 PHE 20 HB2 -0.11 0.01 -0.32 -0.04 3.15 2.69 2ai6A18 PHE 20 HB3 -0.05 0.03 -0.28 -0.04 3.06 2.72 2ai6A18 PHE 20 HD2 -0.08 0.02 -0.56 -0.04 7.28 6.63 2ai6A18 PHE 20 HE2 -0.08 0.00 -0.34 -0.04 7.38 6.92 2ai6A18 PHE 20 HZ -0.09 0.11 -0.19 -0.04 7.32 7.11 2ai6A18 LYS 21 H 0.09 0.29 0.13 -0.55 8.42 8.38 2ai6A18 LYS 21 HA -0.07 0.12 1.03 -0.75 4.32 4.64 2ai6A18 LYS 21 HB2 -0.23 0.19 0.09 -0.04 1.87 1.88 2ai6A18 LYS 21 HB3 -0.53 -0.04 0.07 -0.04 1.79 1.25 2ai6A18 LYS 21 HG2 -0.09 0.00 -0.02 -0.04 1.46 1.31 2ai6A18 LYS 21 HG3 -0.10 -0.06 -0.28 -0.04 1.46 0.98 2ai6A18 LYS 21 HD2 -0.31 -0.05 -0.06 -0.04 1.69 1.23 2ai6A18 LYS 21 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.54 2ai6A18 LYS 21 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.80 2ai6A18 LYS 21 HE3 -0.09 0.05 0.04 -0.04 2.99 2.95 2ai6A18 TYR 22 H 0.12 0.64 0.42 -0.55 8.29 8.91 2ai6A18 TYR 22 HA 0.02 0.13 1.07 -0.75 4.56 5.02 2ai6A18 TYR 22 HB2 0.01 0.11 -0.06 -0.04 3.06 3.08 2ai6A18 TYR 22 HB3 -0.06 -0.04 -0.31 -0.04 2.98 2.52 2ai6A18 TYR 22 HD2 -0.02 0.10 -0.26 -0.04 7.15 6.93 2ai6A18 TYR 22 HE2 0.11 0.02 -0.34 -0.04 6.85 6.60 2ai6A18 VAL 23 H -0.17 0.78 0.46 -0.55 8.24 8.75 2ai6A18 VAL 23 HA -0.51 0.04 0.93 -0.75 4.13 3.83 2ai6A18 VAL 23 HB 0.03 -0.05 -0.13 -0.04 2.12 1.94 2ai6A18 VAL 23 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 2ai6A18 VAL 23 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 2ai6A18 LEU 24 H -0.19 0.66 0.35 -0.55 8.37 8.65 2ai6A18 LEU 24 HA 0.05 0.33 1.01 -0.75 4.35 4.98 2ai6A18 LEU 24 HB2 0.10 -0.06 -0.09 -0.04 1.64 1.55 2ai6A18 LEU 24 HB3 -0.08 -0.09 0.10 -0.04 1.64 1.53 2ai6A18 LEU 24 HG -0.05 0.04 -0.18 -0.04 1.64 1.41 2ai6A18 LEU 24 HD13 0.01 0.06 -0.16 -0.04 0.93 0.80 2ai6A18 LEU 24 HD23 -0.10 -0.03 -0.09 -0.04 0.89 0.62 2ai6A18 ILE 25 H 0.01 0.68 0.32 -0.55 8.25 8.70 2ai6A18 ILE 25 HA -0.05 0.11 1.23 -0.75 4.18 4.71 2ai6A18 ILE 25 HB 0.10 -0.02 -0.18 -0.04 1.89 1.76 2ai6A18 ILE 25 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.32 2ai6A18 ILE 25 HG13 0.01 0.20 -0.45 -0.04 1.21 0.93 2ai6A18 ILE 25 HG23 0.10 -0.01 -0.25 -0.04 0.93 0.74 2ai6A18 ILE 25 HD13 0.08 -0.02 -0.22 -0.04 0.88 0.68 2ai6A18 ARG 26 H -0.07 0.72 0.43 -0.55 8.46 8.99 2ai6A18 ARG 26 HA -0.10 0.21 0.90 -0.75 4.34 4.59 2ai6A18 ARG 26 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.82 2ai6A18 ARG 26 HB3 -0.12 -0.01 0.13 -0.04 1.80 1.76 2ai6A18 ARG 26 HG2 -0.46 0.00 -0.23 -0.04 1.67 0.93 2ai6A18 ARG 26 HG3 -0.13 0.06 0.01 -0.04 1.67 1.57 2ai6A18 ARG 26 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.16 2ai6A18 ARG 26 HD3 0.09 0.02 -0.10 -0.04 3.22 3.20 2ai6A18 VAL 27 H -0.17 0.71 0.43 -0.55 8.24 8.66 2ai6A18 VAL 27 HA -0.27 0.24 0.95 -0.75 4.13 4.29 2ai6A18 VAL 27 HB -0.06 -0.01 -0.20 -0.04 2.12 1.81 2ai6A18 VAL 27 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2ai6A18 VAL 27 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 2ai6A18 HIS 28 H -0.08 0.56 0.33 -0.55 8.41 8.67 2ai6A18 HIS 28 HA 0.00 0.22 0.89 -0.75 4.63 5.00 2ai6A18 HIS 28 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 2ai6A18 HIS 28 HB3 0.00 0.10 0.01 -0.04 3.20 3.27 2ai6A18 HIS 28 HD2 0.01 -0.06 -0.39 -0.04 6.97 6.48 2ai6A18 HIS 28 HE1 -0.01 -0.02 -0.15 -0.04 7.75 7.53 2ai6A18 SER 29 H 0.09 0.55 0.12 -0.55 8.46 8.67 2ai6A18 SER 29 HA 0.03 -0.07 0.37 -0.75 4.49 4.07 2ai6A18 SER 29 HB2 0.03 0.14 0.07 -0.04 3.95 4.15 2ai6A18 SER 29 HB3 0.02 0.01 -0.00 -0.04 3.93 3.92 2ai6A18 ALA 30 H 0.03 0.12 0.27 -0.55 8.40 8.27 2ai6A18 ALA 30 HA 0.02 0.07 0.28 -0.75 4.34 3.96 2ai6A18 ALA 30 HB3 0.03 0.03 0.03 -0.04 1.41 1.45 2ai6A18 PRO 31 HA 0.01 0.14 0.24 -0.51 4.44 4.32 2ai6A18 PRO 31 HB2 0.01 0.14 -0.05 -0.04 2.28 2.35 2ai6A18 PRO 31 HB3 0.01 0.02 0.00 -0.04 2.02 2.00 2ai6A18 PRO 31 HG2 0.01 -0.04 -0.41 -0.04 2.03 1.54 2ai6A18 PRO 31 HG3 0.01 0.05 -0.16 -0.04 2.03 1.90 2ai6A18 PRO 31 HD2 0.02 0.09 0.10 -0.04 3.68 3.85 2ai6A18 PRO 31 HD3 0.02 -0.03 0.12 -0.04 3.65 3.72 2ai6A18 ARG 32 H 0.01 0.74 0.60 -0.55 8.46 9.25 2ai6A18 ARG 32 HA 0.00 0.09 0.39 -0.75 4.34 4.06 2ai6A18 ARG 32 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 2ai6A18 ARG 32 HB3 0.00 -0.00 0.20 -0.04 1.80 1.96 2ai6A18 ARG 32 HG2 0.00 -0.04 0.13 -0.04 1.67 1.72 2ai6A18 ARG 32 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 2ai6A18 ARG 32 HD2 0.00 0.13 0.02 -0.04 3.22 3.32 2ai6A18 ARG 32 HD3 0.00 -0.02 0.10 -0.04 3.22 3.26 2ai6A18 SER 33 H 0.01 0.51 -0.26 -0.55 8.46 8.17 2ai6A18 SER 33 HA 0.01 0.04 0.30 -0.75 4.49 4.08 2ai6A18 SER 33 HB2 0.00 0.09 0.00 -0.04 3.95 4.00 2ai6A18 SER 33 HB3 0.00 -0.05 0.19 -0.04 3.93 4.03 2ai6A18 GLY 34 H 0.01 0.53 -0.34 -0.55 8.43 8.08 2ai6A18 GLY 34 HA2 0.00 0.13 0.73 -0.51 4.01 4.37 2ai6A18 GLY 34 HA3 0.00 -0.02 0.22 -0.51 4.01 3.71 2ai6A18 ALA 35 H 0.01 0.05 -0.09 -0.55 8.40 7.81 2ai6A18 ALA 35 HA 0.01 0.10 0.45 -0.75 4.34 4.14 2ai6A18 ALA 35 HB3 0.01 -0.00 -0.07 -0.04 1.41 1.30 2ai6A18 PRO 36 HA 0.00 0.16 0.38 -0.51 4.44 4.47 2ai6A18 PRO 36 HB2 0.00 -0.02 0.06 -0.04 2.28 2.29 2ai6A18 PRO 36 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2ai6A18 PRO 36 HG2 0.01 -0.05 0.00 -0.04 2.03 1.94 2ai6A18 PRO 36 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2ai6A18 PRO 36 HD2 0.01 -0.02 0.21 -0.04 3.68 3.84 2ai6A18 PRO 36 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 2ai6A18 ALA 37 H 0.01 0.15 -0.31 -0.55 8.40 7.70 2ai6A18 ALA 37 HA 0.01 0.18 0.64 -0.75 4.34 4.41 2ai6A18 ALA 37 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.28 2ai6A18 ALA 38 H 0.01 0.14 0.01 -0.55 8.40 8.01 2ai6A18 ALA 38 HA 0.03 0.23 0.77 -0.75 4.34 4.61 2ai6A18 ALA 38 HB3 -0.00 0.02 0.09 -0.04 1.41 1.48 2ai6A18 GLU 39 H 0.03 0.07 -0.01 -0.55 8.60 8.14 2ai6A18 GLU 39 HA 0.03 0.19 0.75 -0.75 4.29 4.50 2ai6A18 GLU 39 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 2ai6A18 GLU 39 HB3 0.02 0.04 0.19 -0.04 1.99 2.20 2ai6A18 GLU 39 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 2ai6A18 GLU 39 HG3 0.01 0.04 0.03 -0.04 2.34 2.39 2ai6A18 SER 40 H 0.03 0.29 0.24 -0.55 8.46 8.47 2ai6A18 SER 40 HA 0.03 0.20 0.64 -0.75 4.49 4.60 2ai6A18 SER 40 HB2 0.06 -0.06 -0.02 -0.04 3.95 3.89 2ai6A18 SER 40 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2ai6A18 LYS 41 H -0.05 0.64 0.40 -0.55 8.42 8.85 2ai6A18 LYS 41 HA -0.02 0.06 0.53 -0.75 4.32 4.13 2ai6A18 LYS 41 HB2 -0.01 0.05 0.15 -0.04 1.87 2.01 2ai6A18 LYS 41 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.77 2ai6A18 LYS 41 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 2ai6A18 LYS 41 HG3 -0.02 -0.12 -0.11 -0.04 1.46 1.18 2ai6A18 LYS 41 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.43 2ai6A18 LYS 41 HD3 -0.02 -0.02 -0.47 -0.04 1.68 1.12 2ai6A18 LYS 41 HE2 -0.00 0.17 -0.06 -0.04 2.99 3.06 2ai6A18 LYS 41 HE3 -0.00 0.05 -0.18 -0.04 2.99 2.82 2ai6A18 GLU 42 H -0.03 0.16 0.20 -0.55 8.60 8.38 2ai6A18 GLU 42 HA -0.04 0.27 1.06 -0.75 4.29 4.82 2ai6A18 GLU 42 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 2ai6A18 GLU 42 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 2ai6A18 GLU 42 HG2 -0.05 -0.06 -0.09 -0.04 2.34 2.10 2ai6A18 GLU 42 HG3 -0.05 0.03 -0.16 -0.04 2.34 2.11 2ai6A18 ILE 43 H -0.01 0.56 0.38 -0.55 8.25 8.63 2ai6A18 ILE 43 HA 0.01 0.29 0.78 -0.75 4.18 4.51 2ai6A18 ILE 43 HB 0.03 0.09 0.01 -0.04 1.89 1.98 2ai6A18 ILE 43 HG12 0.00 0.05 -0.07 -0.04 1.49 1.43 2ai6A18 ILE 43 HG13 0.03 -0.16 -0.15 -0.04 1.21 0.90 2ai6A18 ILE 43 HG23 0.00 0.01 -0.20 -0.04 0.93 0.71 2ai6A18 ILE 43 HD13 0.03 -0.01 -0.17 -0.04 0.88 0.69 2ai6A18 VAL 44 H 0.03 0.65 0.33 -0.55 8.24 8.70 2ai6A18 VAL 44 HA 0.13 0.17 0.98 -0.75 4.13 4.66 2ai6A18 VAL 44 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 2ai6A18 VAL 44 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2ai6A18 VAL 44 HG23 0.01 0.02 -0.16 -0.04 0.95 0.77 2ai6A18 ARG 45 H 0.14 0.50 0.37 -0.55 8.46 8.91 2ai6A18 ARG 45 HA -0.11 0.43 0.86 -0.75 4.34 4.77 2ai6A18 ARG 45 HB2 0.10 -0.08 0.01 -0.04 1.90 1.89 2ai6A18 ARG 45 HB3 0.16 -0.05 0.03 -0.04 1.80 1.90 2ai6A18 ARG 45 HG2 0.09 -0.03 -0.43 -0.04 1.67 1.26 2ai6A18 ARG 45 HG3 0.17 -0.04 -0.11 -0.04 1.67 1.65 2ai6A18 ARG 45 HD2 0.22 -0.05 -0.06 -0.04 3.22 3.29 2ai6A18 ARG 45 HD3 0.14 0.17 0.17 -0.04 3.22 3.66 2ai6A18 GLY 46 H -0.90 0.36 0.24 -0.55 8.43 7.58 2ai6A18 GLY 46 HA2 -0.16 0.04 0.59 -0.51 4.01 3.97 2ai6A18 GLY 46 HA3 0.13 0.04 0.46 -0.51 4.01 4.12 2ai6A18 TYR 47 H -0.26 0.46 0.31 -0.55 8.29 8.24 2ai6A18 TYR 47 HA -0.77 0.10 0.79 -0.75 4.56 3.93 2ai6A18 TYR 47 HB2 -2.38 -0.09 -0.04 -0.04 3.06 0.51 2ai6A18 TYR 47 HB3 -1.14 0.00 0.07 -0.04 2.98 1.88 2ai6A18 TYR 47 HD2 -0.73 -0.03 -0.09 -0.04 7.15 6.26 2ai6A18 TYR 47 HE2 0.03 0.04 -0.14 -0.04 6.85 6.74 2ai6A18 LYS 48 H -0.31 0.19 0.15 -0.55 8.42 7.90 2ai6A18 LYS 48 HA 0.02 0.10 0.41 -0.75 4.32 4.10 2ai6A18 LYS 48 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 2ai6A18 LYS 48 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2ai6A18 LYS 48 HG2 0.05 0.00 -0.04 -0.04 1.46 1.44 2ai6A18 LYS 48 HG3 0.06 0.10 0.15 -0.04 1.46 1.73 2ai6A18 LYS 48 HD2 0.05 -0.00 0.07 -0.04 1.69 1.76 2ai6A18 LYS 48 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2ai6A18 LYS 48 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2ai6A18 LYS 48 HE3 0.05 0.04 0.07 -0.04 2.99 3.12 2ai6A18 TRP 49 H -0.24 0.03 -0.20 -0.55 7.97 7.01 2ai6A18 TRP 49 HA -0.03 0.13 0.40 -0.75 4.62 4.36 2ai6A18 TRP 49 HB2 -0.07 0.04 0.04 -0.04 3.23 3.21 2ai6A18 TRP 49 HB3 -0.05 0.04 0.07 -0.04 3.23 3.25 2ai6A18 TRP 49 HD1 -0.09 0.03 0.01 -0.04 7.22 7.13 2ai6A18 TRP 49 HE1 -0.44 0.06 -0.04 -0.04 10.20 9.74 2ai6A18 TRP 49 HE3 -0.08 0.01 -0.43 -0.04 7.59 7.05 2ai6A18 TRP 49 HZ2 -1.15 0.06 -0.08 -0.04 7.44 6.23 2ai6A18 TRP 49 HZ3 -0.02 -0.04 -0.21 -0.04 7.13 6.82 2ai6A18 TRP 49 HH2 -0.08 0.02 -0.08 -0.04 7.19 7.01 2ai6A18 ALA 50 H -0.38 0.23 -0.42 -0.55 8.40 7.28 2ai6A18 ALA 50 HA -0.03 0.08 0.73 -0.75 4.34 4.36 2ai6A18 ALA 50 HB3 -0.13 0.02 0.10 -0.04 1.41 1.36 2ai6A18 GLU 51 H -0.14 0.47 -0.02 -0.55 8.60 8.36 2ai6A18 GLU 51 HA -0.03 0.10 0.50 -0.75 4.29 4.10 2ai6A18 GLU 51 HB2 0.06 -0.01 0.12 -0.04 2.09 2.23 2ai6A18 GLU 51 HB3 0.13 -0.02 0.12 -0.04 1.99 2.18 2ai6A18 GLU 51 HG2 0.04 0.14 0.07 -0.04 2.34 2.56 2ai6A18 GLU 51 HG3 0.08 -0.02 0.08 -0.04 2.34 2.43 2ai6A18 TYR 52 H -0.43 0.11 -0.45 -0.55 8.29 6.96 2ai6A18 TYR 52 HA -0.17 0.17 0.63 -0.75 4.56 4.43 2ai6A18 TYR 52 HB2 0.02 -0.11 0.00 -0.04 3.06 2.93 2ai6A18 TYR 52 HB3 -0.01 0.18 0.05 -0.04 2.98 3.16 2ai6A18 TYR 52 HD2 0.05 -0.03 -0.23 -0.04 7.15 6.90 2ai6A18 TYR 52 HE2 0.06 0.06 -0.03 -0.04 6.85 6.90 2ai6A18 HIS 53 H -0.10 0.23 0.06 -0.55 8.41 8.06 2ai6A18 HIS 53 HA 0.06 0.13 0.21 -0.75 4.63 4.27 2ai6A18 HIS 53 HB2 0.04 -0.03 -0.02 -0.04 3.26 3.22 2ai6A18 HIS 53 HB3 0.06 0.09 0.03 -0.04 3.20 3.34 2ai6A18 HIS 53 HD2 -0.04 0.06 0.02 -0.04 6.97 6.97 2ai6A18 HIS 53 HE1 -0.11 0.17 -0.06 -0.04 7.75 7.70 2ai6A18 ALA 54 H 0.27 0.12 -0.27 -0.55 8.40 7.98 2ai6A18 ALA 54 HA 0.56 0.08 0.41 -0.75 4.34 4.64 2ai6A18 ALA 54 HB3 0.27 0.05 0.01 -0.04 1.41 1.69 2ai6A18 ASP 55 H 0.19 0.39 -0.41 -0.55 8.40 8.02 2ai6A18 ASP 55 HA 0.16 0.10 0.37 -0.75 4.63 4.51 2ai6A18 ASP 55 HB2 -0.63 -0.02 0.13 -0.04 2.71 2.16 2ai6A18 ASP 55 HB3 -0.06 -0.01 0.14 -0.04 2.70 2.72 2ai6A18 ILE 56 H 0.15 0.22 -0.12 -0.55 8.25 7.95 2ai6A18 ILE 56 HA 0.32 0.06 0.47 -0.75 4.18 4.28 2ai6A18 ILE 56 HB 0.16 0.04 -0.11 -0.04 1.89 1.93 2ai6A18 ILE 56 HG12 0.05 -0.02 0.06 -0.04 1.49 1.54 2ai6A18 ILE 56 HG13 0.13 0.11 0.03 -0.04 1.21 1.44 2ai6A18 ILE 56 HG23 0.14 -0.01 -0.05 -0.04 0.93 0.96 2ai6A18 ILE 56 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 2ai6A18 TYR 57 H 0.31 0.51 -0.16 -0.55 8.29 8.40 2ai6A18 TYR 57 HA 0.04 0.02 0.30 -0.75 4.56 4.16 2ai6A18 TYR 57 HB2 0.05 -0.03 0.03 -0.04 3.06 3.07 2ai6A18 TYR 57 HB3 0.19 0.04 0.11 -0.04 2.98 3.27 2ai6A18 TYR 57 HD2 0.00 0.00 -0.06 -0.04 7.15 7.06 2ai6A18 TYR 57 HE2 -0.05 0.02 -0.16 -0.04 6.85 6.62 2ai6A18 ASP 58 H 0.13 0.57 -0.20 -0.55 8.40 8.35 2ai6A18 ASP 58 HA -0.25 0.04 0.33 -0.75 4.63 4.00 2ai6A18 ASP 58 HB2 0.07 0.00 0.09 -0.04 2.71 2.83 2ai6A18 ASP 58 HB3 0.08 0.07 0.16 -0.04 2.70 2.96 2ai6A18 LYS 59 H 0.07 0.59 -0.06 -0.55 8.42 8.47 2ai6A18 LYS 59 HA -0.01 0.03 0.34 -0.75 4.32 3.93 2ai6A18 LYS 59 HB2 0.04 0.02 0.10 -0.04 1.87 1.98 2ai6A18 LYS 59 HB3 0.21 -0.00 0.16 -0.04 1.79 2.11 2ai6A18 LYS 59 HG2 0.13 -0.01 -0.16 -0.04 1.46 1.38 2ai6A18 LYS 59 HG3 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2ai6A18 LYS 59 HD2 -0.30 0.01 -0.03 -0.04 1.69 1.34 2ai6A18 LYS 59 HD3 -0.43 -0.05 -0.07 -0.04 1.68 1.09 2ai6A18 LYS 59 HE2 -0.26 -0.01 -0.07 -0.04 2.99 2.61 2ai6A18 LYS 59 HE3 -0.28 0.03 -0.05 -0.04 2.99 2.64 2ai6A18 VAL 60 H 0.08 0.69 -0.11 -0.55 8.24 8.35 2ai6A18 VAL 60 HA 0.06 0.02 0.36 -0.75 4.13 3.82 2ai6A18 VAL 60 HB 0.08 0.08 0.04 -0.04 2.12 2.28 2ai6A18 VAL 60 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.85 2ai6A18 VAL 60 HG23 0.21 -0.03 -0.02 -0.04 0.95 1.07 2ai6A18 SER 61 H -0.16 0.61 -0.14 -0.55 8.46 8.23 2ai6A18 SER 61 HA -0.07 -0.03 0.31 -0.75 4.49 3.94 2ai6A18 SER 61 HB2 -0.39 0.10 0.05 -0.04 3.95 3.67 2ai6A18 SER 61 HB3 -0.20 -0.05 0.01 -0.04 3.93 3.65 2ai6A18 GLY 62 H -0.08 0.46 -0.44 -0.55 8.43 7.83 2ai6A18 GLY 62 HA2 -0.04 0.02 0.48 -0.51 4.01 3.96 2ai6A18 GLY 62 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 2ai6A18 ASP 63 H -0.02 0.52 -0.02 -0.55 8.40 8.33 2ai6A18 ASP 63 HA -0.01 0.02 0.39 -0.75 4.63 4.28 2ai6A18 ASP 63 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2ai6A18 ASP 63 HB3 0.02 0.06 0.15 -0.04 2.70 2.89 2ai6A18 MET 64 H -0.01 0.72 -0.04 -0.55 8.47 8.60 2ai6A18 MET 64 HA 0.00 -0.01 0.33 -0.75 4.52 4.10 2ai6A18 MET 64 HB2 -0.01 0.08 -0.02 -0.04 2.15 2.15 2ai6A18 MET 64 HB3 -0.00 -0.09 -0.11 -0.04 2.03 1.78 2ai6A18 MET 64 HG2 0.01 0.18 -0.07 -0.04 2.63 2.71 2ai6A18 MET 64 HG3 -0.00 -0.05 -0.19 -0.04 2.56 2.29 2ai6A18 MET 64 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 2ai6A18 GLN 65 H -0.02 0.60 -0.30 -0.55 8.47 8.21 2ai6A18 GLN 65 HA 0.00 0.18 0.31 -0.75 4.36 4.10 2ai6A18 GLN 65 HB2 -0.02 0.11 0.19 -0.04 2.15 2.39 2ai6A18 GLN 65 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 2ai6A18 GLN 65 HG2 0.00 0.13 0.08 -0.04 2.40 2.57 2ai6A18 GLN 65 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 2ai6A18 GLN 65 HE21 -0.06 0.36 -0.38 -0.04 6.97 6.85 2ai6A18 GLN 65 HE22 -0.05 -0.10 -0.13 -0.04 7.69 7.37 2ai6A18 LYS 66 H -0.01 0.52 -0.18 -0.55 8.42 8.19 2ai6A18 LYS 66 HA -0.01 0.03 0.55 -0.75 4.32 4.14 2ai6A18 LYS 66 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.90 2ai6A18 LYS 66 HB3 -0.01 0.14 0.23 -0.04 1.79 2.10 2ai6A18 LYS 66 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 2ai6A18 LYS 66 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 2ai6A18 LYS 66 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 2ai6A18 LYS 66 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2ai6A18 LYS 66 HE2 -0.01 0.08 0.07 -0.04 2.99 3.08 2ai6A18 LYS 66 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2ai6A18 GLN 67 H -0.00 0.54 -0.09 -0.55 8.47 8.37 2ai6A18 GLN 67 HA 0.00 0.03 0.56 -0.75 4.36 4.20 2ai6A18 GLN 67 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 2ai6A18 GLN 67 HB3 0.01 -0.12 0.08 -0.04 2.02 1.94 2ai6A18 GLN 67 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2ai6A18 GLN 67 HG3 0.00 0.22 0.02 -0.04 2.39 2.59 2ai6A18 GLN 67 HE21 0.01 -0.00 -0.13 -0.04 6.97 6.81 2ai6A18 GLN 67 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 2ai6A18 GLY 68 H 0.00 0.36 -0.29 -0.55 8.43 7.95 2ai6A18 GLY 68 HA2 0.01 0.21 0.28 -0.51 4.01 4.00 2ai6A18 GLY 68 HA3 0.01 -0.18 0.83 -0.51 4.01 4.15 2ai6A18 CYS 69 H 0.01 0.35 0.03 -0.55 8.50 8.34 2ai6A18 CYS 69 HA 0.03 0.01 0.18 -0.75 4.58 4.05 2ai6A18 CYS 69 HB2 0.01 -0.05 -0.20 -0.04 2.97 2.68 2ai6A18 CYS 69 HB3 0.02 -0.00 0.09 -0.04 2.97 3.03 2ai6A18 ASP 70 H 0.08 0.26 0.23 -0.55 8.40 8.42 2ai6A18 ASP 70 HA 0.06 0.16 0.63 -0.75 4.63 4.72 2ai6A18 ASP 70 HB2 0.07 0.12 -0.03 -0.04 2.71 2.83 2ai6A18 ASP 70 HB3 0.18 -0.04 0.02 -0.04 2.70 2.82 2ai6A18 CYS 71 H 0.10 0.26 0.18 -0.55 8.50 8.49 2ai6A18 CYS 71 HA -0.11 0.22 0.92 -0.75 4.58 4.86 2ai6A18 CYS 71 HB2 0.04 -0.05 -0.11 -0.04 2.97 2.81 2ai6A18 CYS 71 HB3 0.04 0.09 0.02 -0.04 2.97 3.08 2ai6A18 GLU 72 H 0.00 0.60 0.25 -0.55 8.60 8.91 2ai6A18 GLU 72 HA 0.03 0.09 0.71 -0.75 4.29 4.37 2ai6A18 GLU 72 HB2 0.08 0.10 -0.19 -0.04 2.09 2.04 2ai6A18 GLU 72 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.89 2ai6A18 GLU 72 HG2 -0.13 0.03 -0.41 -0.04 2.34 1.79 2ai6A18 GLU 72 HG3 -0.16 -0.00 0.01 -0.04 2.34 2.15 2ai6A18 CYS 73 H -0.93 0.18 0.12 -0.55 8.50 7.32 2ai6A18 CYS 73 HA -0.22 0.09 0.84 -0.75 4.58 4.54 2ai6A18 CYS 73 HB2 -0.56 -0.00 0.02 -0.04 2.97 2.40 2ai6A18 CYS 73 HB3 -0.59 -0.03 0.08 -0.04 2.97 2.38 2ai6A18 LEU 74 H -0.14 0.55 0.51 -0.55 8.37 8.74 2ai6A18 LEU 74 HA -0.11 0.11 0.61 -0.75 4.35 4.20 2ai6A18 LEU 74 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.55 2ai6A18 LEU 74 HB3 -0.09 -0.03 0.08 -0.04 1.64 1.56 2ai6A18 LEU 74 HG -0.08 -0.00 0.05 -0.04 1.64 1.57 2ai6A18 LEU 74 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 2ai6A18 LEU 74 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.78 2ai6A18 GLY 75 H -0.15 0.30 0.12 -0.55 8.43 8.16 2ai6A18 GLY 75 HA2 -0.02 0.11 0.05 -0.51 4.01 3.63 2ai6A18 GLY 75 HA3 -0.09 0.16 0.06 -0.51 4.01 3.63 2ai6A18 GLY 76 H -0.09 0.61 0.32 -0.55 8.43 8.73 2ai6A18 GLY 76 HA2 -0.42 -0.00 0.35 -0.51 4.01 3.43 2ai6A18 GLY 76 HA3 -0.30 0.15 0.61 -0.51 4.01 3.95 2ai6A18 GLY 77 H -0.24 0.55 0.22 -0.55 8.43 8.41 2ai6A18 GLY 77 HA2 -0.05 0.00 0.10 -0.51 4.01 3.55 2ai6A18 GLY 77 HA3 0.19 0.18 0.15 -0.51 4.01 4.02 2ai6A18 ARG 78 H -0.23 0.77 0.34 -0.55 8.46 8.79 2ai6A18 ARG 78 HA -0.06 0.11 1.06 -0.75 4.34 4.69 2ai6A18 ARG 78 HB2 -0.20 -0.03 -0.08 -0.04 1.90 1.55 2ai6A18 ARG 78 HB3 -0.69 -0.03 -0.01 -0.04 1.80 1.03 2ai6A18 ARG 78 HG2 -0.10 0.04 -0.10 -0.04 1.67 1.48 2ai6A18 ARG 78 HG3 -0.13 0.10 -0.04 -0.04 1.67 1.56 2ai6A18 ARG 78 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.07 2ai6A18 ARG 78 HD3 -0.10 -0.00 -0.06 -0.04 3.22 3.02 2ai6A18 ILE 79 H -0.30 0.77 0.37 -0.55 8.25 8.53 2ai6A18 ILE 79 HA 0.01 0.33 0.97 -0.75 4.18 4.74 2ai6A18 ILE 79 HB -1.37 -0.03 -0.03 -0.04 1.89 0.42 2ai6A18 ILE 79 HG12 -0.26 0.08 -0.12 -0.04 1.49 1.15 2ai6A18 ILE 79 HG13 -0.23 -0.13 -0.52 -0.04 1.21 0.30 2ai6A18 ILE 79 HG23 -0.20 0.02 -0.14 -0.04 0.93 0.58 2ai6A18 ILE 79 HD13 -0.32 -0.01 -0.24 -0.04 0.88 0.27 2ai6A18 SER 80 H 0.11 0.37 0.11 -0.55 8.46 8.52 2ai6A18 SER 80 HA 0.04 0.22 0.93 -0.75 4.49 4.93 2ai6A18 SER 80 HB2 0.07 -0.02 0.10 -0.04 3.95 4.05 2ai6A18 SER 80 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 2ai6A18 HIS 81 H 0.10 0.61 0.32 -0.55 8.41 8.90 2ai6A18 HIS 81 HA -0.03 0.11 0.38 -0.75 4.63 4.33 2ai6A18 HIS 81 HB2 0.02 -0.13 -0.20 -0.04 3.26 2.91 2ai6A18 HIS 81 HB3 0.02 0.09 0.00 -0.04 3.20 3.27 2ai6A18 HIS 81 HD2 -0.08 0.09 0.10 -0.04 6.97 7.04 2ai6A18 HIS 81 HE1 -0.00 0.08 -0.04 -0.04 7.75 7.74 2ai6A18 GLN 82 H -0.51 0.31 0.06 -0.55 8.47 7.78 2ai6A18 GLN 82 HA -0.01 0.08 0.87 -0.75 4.36 4.55 2ai6A18 GLN 82 HB2 -0.17 0.05 0.20 -0.04 2.15 2.19 2ai6A18 GLN 82 HB3 -0.07 -0.04 0.10 -0.04 2.02 1.97 2ai6A18 GLN 82 HG2 -0.07 0.04 -0.02 -0.04 2.40 2.31 2ai6A18 GLN 82 HG3 -0.04 0.05 -0.02 -0.04 2.39 2.33 2ai6A18 GLN 82 HE21 -0.03 0.09 -0.28 -0.04 6.97 6.71 2ai6A18 GLN 82 HE22 -0.08 0.02 -0.21 -0.04 7.69 7.38 2ai6A18 SER 83 H 0.07 0.11 -0.01 -0.55 8.46 8.08 2ai6A18 SER 83 HA 0.05 0.25 0.23 -0.75 4.49 4.26 2ai6A18 SER 83 HB2 0.03 -0.03 -0.10 -0.04 3.95 3.81 2ai6A18 SER 83 HB3 0.04 -0.01 -0.07 -0.04 3.93 3.84 2ai6A18 GLN 84 H -0.00 -0.05 -0.29 -0.55 8.47 7.58 2ai6A18 GLN 84 HA -0.02 0.10 0.34 -0.75 4.36 4.03 2ai6A18 GLN 84 HB2 -0.02 -0.08 -0.02 -0.04 2.15 1.98 2ai6A18 GLN 84 HB3 -0.02 0.06 -0.03 -0.04 2.02 1.98 2ai6A18 GLN 84 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.41 2ai6A18 GLN 84 HG3 0.00 -0.09 -0.02 -0.04 2.39 2.25 2ai6A18 GLN 84 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 2ai6A18 GLN 84 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2ai6A18 ASP 85 H -0.05 0.27 -0.58 -0.55 8.40 7.49 2ai6A18 ASP 85 HA -0.06 0.10 0.78 -0.75 4.63 4.70 2ai6A18 ASP 85 HB2 -0.06 -0.09 0.08 -0.04 2.71 2.60 2ai6A18 ASP 85 HB3 -0.08 0.09 0.25 -0.04 2.70 2.92 2ai6A18 LYS 86 H -0.02 0.43 0.23 -0.55 8.42 8.50 2ai6A18 LYS 86 HA -0.38 0.11 0.56 -0.75 4.32 3.86 2ai6A18 LYS 86 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.69 2ai6A18 LYS 86 HB3 -0.06 -0.05 -0.09 -0.04 1.79 1.55 2ai6A18 LYS 86 HG2 -0.10 0.15 -0.29 -0.04 1.46 1.16 2ai6A18 LYS 86 HG3 -0.03 -0.07 -0.08 -0.04 1.46 1.24 2ai6A18 LYS 86 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 2ai6A18 LYS 86 HD3 -0.11 -0.08 0.03 -0.04 1.68 1.48 2ai6A18 LYS 86 HE2 -0.48 -0.06 0.07 -0.04 2.99 2.48 2ai6A18 LYS 86 HE3 -0.99 -0.05 0.17 -0.04 2.99 2.08 2ai6A18 LYS 87 H -0.27 0.09 0.11 -0.55 8.42 7.79 2ai6A18 LYS 87 HA 0.21 0.15 0.30 -0.75 4.32 4.23 2ai6A18 LYS 87 HB2 0.05 0.03 -0.13 -0.04 1.87 1.77 2ai6A18 LYS 87 HB3 0.24 -0.07 -0.10 -0.04 1.79 1.82 2ai6A18 LYS 87 HG2 0.09 -0.01 -0.46 -0.04 1.46 1.03 2ai6A18 LYS 87 HG3 -0.30 0.02 -0.26 -0.04 1.46 0.89 2ai6A18 LYS 87 HD2 -0.06 0.00 -0.17 -0.04 1.69 1.42 2ai6A18 LYS 87 HD3 0.05 -0.02 -0.17 -0.04 1.68 1.50 2ai6A18 LYS 87 HE2 0.07 0.00 -0.13 -0.04 2.99 2.89 2ai6A18 LYS 87 HE3 -0.16 -0.01 -0.15 -0.04 2.99 2.62 2ai6A18 ILE 88 H -0.05 0.36 0.31 -0.55 8.25 8.32 2ai6A18 ILE 88 HA -0.06 0.10 0.53 -0.75 4.18 4.00 2ai6A18 ILE 88 HB -0.03 -0.02 -0.08 -0.04 1.89 1.72 2ai6A18 ILE 88 HG12 0.05 0.06 -0.37 -0.04 1.49 1.19 2ai6A18 ILE 88 HG13 -0.01 0.09 -0.16 -0.04 1.21 1.09 2ai6A18 ILE 88 HG23 0.10 -0.03 -0.04 -0.04 0.93 0.92 2ai6A18 ILE 88 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 2ai6A18 HIS 89 H -0.00 0.20 0.09 -0.55 8.41 8.15 2ai6A18 HIS 89 HA -0.10 0.25 0.95 -0.75 4.63 4.97 2ai6A18 HIS 89 HB2 -0.36 0.01 -0.24 -0.04 3.26 2.64 2ai6A18 HIS 89 HB3 -0.14 0.06 0.00 -0.04 3.20 3.08 2ai6A18 HIS 89 HD2 -0.13 0.01 -0.12 -0.04 6.97 6.69 2ai6A18 HIS 89 HE1 -0.03 -0.04 -0.13 -0.04 7.75 7.50 2ai6A18 VAL 90 H -0.26 0.57 0.40 -0.55 8.24 8.40 2ai6A18 VAL 90 HA 0.01 0.26 0.95 -0.75 4.13 4.60 2ai6A18 VAL 90 HB -0.10 -0.03 0.11 -0.04 2.12 2.06 2ai6A18 VAL 90 HG13 -0.37 -0.01 -0.11 -0.04 0.97 0.44 2ai6A18 VAL 90 HG23 -0.22 0.02 -0.23 -0.04 0.95 0.48 2ai6A18 TYR 91 H 0.01 0.60 0.38 -0.55 8.29 8.73 2ai6A18 TYR 91 HA -0.05 0.23 0.81 -0.75 4.56 4.80 2ai6A18 TYR 91 HB2 0.07 0.15 0.31 -0.04 3.06 3.55 2ai6A18 TYR 91 HB3 0.27 0.02 -0.23 -0.04 2.98 3.00 2ai6A18 TYR 91 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 2ai6A18 TYR 91 HE2 -0.03 -0.08 -0.19 -0.04 6.85 6.51 2ai6A18 GLY 92 H 0.09 0.65 0.23 -0.55 8.43 8.86 2ai6A18 GLY 92 HA2 -0.06 0.06 0.01 -0.51 4.01 3.51 2ai6A18 GLY 92 HA3 -0.35 -0.00 0.40 -0.51 4.01 3.54 2ai6A18 TYR 93 H -0.39 0.27 0.17 -0.55 8.29 7.80 2ai6A18 TYR 93 HA 0.04 0.25 0.69 -0.75 4.56 4.79 2ai6A18 TYR 93 HB2 -0.05 -0.08 -0.11 -0.04 3.06 2.77 2ai6A18 TYR 93 HB3 -0.03 0.09 -0.11 -0.04 2.98 2.88 2ai6A18 TYR 93 HD2 -0.14 0.06 -0.20 -0.04 7.15 6.83 2ai6A18 TYR 93 HE2 -0.22 0.04 0.02 -0.04 6.85 6.65 2ai6A18 SER 94 H -0.06 0.52 -0.12 -0.55 8.46 8.26 2ai6A18 SER 94 HA -1.20 0.12 0.54 -0.75 4.49 3.19 2ai6A18 SER 94 HB2 -0.77 -0.06 0.02 -0.04 3.95 3.10 2ai6A18 SER 94 HB3 -0.56 0.01 0.02 -0.04 3.93 3.36 2ai6A18 MET 95 H -0.24 0.18 0.16 -0.55 8.47 8.03 2ai6A18 MET 95 HA 0.01 0.17 0.47 -0.75 4.52 4.42 2ai6A18 MET 95 HB2 0.13 -0.07 0.18 -0.04 2.15 2.35 2ai6A18 MET 95 HB3 0.03 0.07 0.22 -0.04 2.03 2.30 2ai6A18 MET 95 HG2 -0.03 -0.00 0.12 -0.04 2.63 2.67 2ai6A18 MET 95 HG3 -0.00 0.05 0.09 -0.04 2.56 2.65 2ai6A18 MET 95 HE3 -0.43 0.02 0.03 -0.04 2.10 1.67 2ai6A18 ALA 96 H -0.18 0.21 -0.84 -0.55 8.40 7.05 2ai6A18 ALA 96 HA -0.27 0.20 0.61 -0.75 4.34 4.13 2ai6A18 ALA 96 HB3 -0.69 -0.01 -0.10 -0.04 1.41 0.57 2ai6A18 TYR 97 H -0.21 -0.08 0.05 -0.55 8.29 7.50 2ai6A18 TYR 97 HA -0.05 0.26 0.78 -0.75 4.56 4.79 2ai6A18 TYR 97 HB2 -0.13 -0.10 -0.09 -0.04 3.06 2.69 2ai6A18 TYR 97 HB3 -0.13 0.17 -0.00 -0.04 2.98 2.98 2ai6A18 TYR 97 HD2 -0.09 0.05 -0.14 -0.04 7.15 6.93 2ai6A18 TYR 97 HE2 0.04 0.01 -0.20 -0.04 6.85 6.65 2ai6A18 GLY 98 H 0.01 0.12 0.19 -0.55 8.43 8.21 2ai6A18 GLY 98 HA2 0.09 0.05 0.37 -0.51 4.01 4.00 2ai6A18 GLY 98 HA3 0.01 0.23 0.65 -0.51 4.01 4.40 2ai6A18 PRO 99 HA 0.16 0.14 0.80 -0.51 4.44 5.03 2ai6A18 PRO 99 HB2 0.13 0.10 0.09 -0.04 2.28 2.56 2ai6A18 PRO 99 HB3 0.20 0.08 0.20 -0.04 2.02 2.46 2ai6A18 PRO 99 HG2 0.02 0.05 0.16 -0.04 2.03 2.22 2ai6A18 PRO 99 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 2ai6A18 PRO 99 HD2 -0.01 0.16 0.30 -0.04 3.68 4.09 2ai6A18 PRO 99 HD3 -0.02 0.08 0.23 -0.04 3.65 3.89 2ai6A18 ALA 100 H -0.24 0.25 0.21 -0.55 8.40 8.07 2ai6A18 ALA 100 HA -0.19 0.25 0.39 -0.75 4.34 4.04 2ai6A18 ALA 100 HB3 -0.38 -0.03 -0.29 -0.04 1.41 0.67 2ai6A18 GLN 101 H -0.22 0.19 -0.04 -0.55 8.47 7.85 2ai6A18 GLN 101 HA -0.22 0.19 0.66 -0.75 4.36 4.25 2ai6A18 GLN 101 HB2 -0.15 0.01 0.18 -0.04 2.15 2.14 2ai6A18 GLN 101 HB3 -0.17 -0.06 0.13 -0.04 2.02 1.88 2ai6A18 GLN 101 HG2 -0.07 0.04 0.03 -0.04 2.40 2.36 2ai6A18 GLN 101 HG3 -0.09 0.07 0.00 -0.04 2.39 2.33 2ai6A18 GLN 101 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 2ai6A18 GLN 101 HE22 -0.04 0.05 0.00 -0.04 7.69 7.66 2ai6A18 HIS 102 H -0.52 0.62 -0.16 -0.55 8.41 7.81 2ai6A18 HIS 102 HA -0.30 -0.02 0.16 -0.75 4.63 3.71 2ai6A18 HIS 102 HB2 -0.62 0.06 -0.03 -0.04 3.26 2.63 2ai6A18 HIS 102 HB3 -0.36 0.01 -0.06 -0.04 3.20 2.74 2ai6A18 HIS 102 HD2 0.18 0.06 0.01 -0.04 6.97 7.17 2ai6A18 HIS 102 HE1 0.32 -0.14 -0.67 -0.04 7.75 7.22 2ai6A18 ALA 103 H -0.97 0.10 -0.52 -0.55 8.40 6.46 2ai6A18 ALA 103 HA -0.80 0.09 0.43 -0.75 4.34 3.30 2ai6A18 ALA 103 HB3 -0.19 0.03 -0.01 -0.04 1.41 1.20 2ai6A18 ILE 104 H -0.30 0.48 -0.19 -0.55 8.25 7.69 2ai6A18 ILE 104 HA -0.12 0.08 0.43 -0.75 4.18 3.82 2ai6A18 ILE 104 HB -0.13 0.03 0.05 -0.04 1.89 1.80 2ai6A18 ILE 104 HG12 -0.14 -0.06 0.08 -0.04 1.49 1.33 2ai6A18 ILE 104 HG13 -0.10 -0.01 0.02 -0.04 1.21 1.09 2ai6A18 ILE 104 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.68 2ai6A18 ILE 104 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.76 2ai6A18 SER 105 H -0.20 0.17 -0.24 -0.55 8.46 7.64 2ai6A18 SER 105 HA -0.09 0.06 0.16 -0.75 4.49 3.86 2ai6A18 SER 105 HB2 -0.18 0.10 0.03 -0.04 3.95 3.85 2ai6A18 SER 105 HB3 -0.32 0.02 -0.09 -0.04 3.93 3.50 2ai6A18 THR 106 H -0.29 0.58 -0.20 -0.55 8.28 7.82 2ai6A18 THR 106 HA -0.13 0.02 0.33 -0.75 4.39 3.86 2ai6A18 THR 106 HB -0.05 0.03 -0.12 -0.04 4.32 4.14 2ai6A18 THR 106 HG23 -0.08 -0.04 -0.25 -0.04 1.22 0.81 2ai6A18 GLU 107 H -0.14 0.54 -0.21 -0.55 8.60 8.25 2ai6A18 GLU 107 HA -0.03 0.01 0.37 -0.75 4.29 3.88 2ai6A18 GLU 107 HB2 -0.08 0.05 0.20 -0.04 2.09 2.23 2ai6A18 GLU 107 HB3 -0.04 -0.02 -0.00 -0.04 1.99 1.89 2ai6A18 GLU 107 HG2 -0.05 0.02 0.06 -0.04 2.34 2.33 2ai6A18 GLU 107 HG3 -0.04 -0.06 -0.03 -0.04 2.34 2.17 2ai6A18 LYS 108 H -0.07 0.70 -0.15 -0.55 8.42 8.34 2ai6A18 LYS 108 HA -0.02 0.04 0.39 -0.75 4.32 3.97 2ai6A18 LYS 108 HB2 -0.05 0.05 0.03 -0.04 1.87 1.87 2ai6A18 LYS 108 HB3 -0.02 -0.01 -0.08 -0.04 1.79 1.63 2ai6A18 LYS 108 HG2 -0.02 -0.01 -0.02 -0.04 1.46 1.36 2ai6A18 LYS 108 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.40 2ai6A18 LYS 108 HD2 -0.03 -0.11 -0.22 -0.04 1.69 1.29 2ai6A18 LYS 108 HD3 -0.01 0.09 -0.08 -0.04 1.68 1.64 2ai6A18 LYS 108 HE2 -0.03 -0.09 -0.03 -0.04 2.99 2.80 2ai6A18 LYS 108 HE3 -0.02 0.12 -0.01 -0.04 2.99 3.04 2ai6A18 ILE 109 H -0.07 0.58 -0.11 -0.55 8.25 8.10 2ai6A18 ILE 109 HA -0.04 -0.01 0.40 -0.75 4.18 3.78 2ai6A18 ILE 109 HB -0.09 0.05 0.09 -0.04 1.89 1.91 2ai6A18 ILE 109 HG12 -0.07 -0.05 -0.09 -0.04 1.49 1.24 2ai6A18 ILE 109 HG13 -0.09 0.04 -0.02 -0.04 1.21 1.09 2ai6A18 ILE 109 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.63 2ai6A18 ILE 109 HD13 -0.18 -0.04 -0.24 -0.04 0.88 0.39 2ai6A18 LYS 110 H -0.03 0.63 -0.17 -0.55 8.42 8.29 2ai6A18 LYS 110 HA 0.05 0.00 0.38 -0.75 4.32 4.00 2ai6A18 LYS 110 HB2 0.00 0.11 0.15 -0.04 1.87 2.10 2ai6A18 LYS 110 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 2ai6A18 LYS 110 HG2 0.00 -0.11 0.10 -0.04 1.46 1.41 2ai6A18 LYS 110 HG3 -0.02 0.07 0.07 -0.04 1.46 1.54 2ai6A18 LYS 110 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2ai6A18 LYS 110 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2ai6A18 LYS 110 HE2 0.01 -0.15 0.15 -0.04 2.99 2.96 2ai6A18 LYS 110 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 2ai6A18 ALA 111 H 0.01 0.49 -0.14 -0.55 8.40 8.21 2ai6A18 ALA 111 HA 0.02 0.00 0.40 -0.75 4.34 4.01 2ai6A18 ALA 111 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2ai6A18 LYS 112 H 0.02 0.61 -0.03 -0.55 8.42 8.47 2ai6A18 LYS 112 HA 0.04 0.03 0.44 -0.75 4.32 4.08 2ai6A18 LYS 112 HB2 0.01 -0.06 0.08 -0.04 1.87 1.87 2ai6A18 LYS 112 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 2ai6A18 LYS 112 HG2 0.03 0.02 0.09 -0.04 1.46 1.56 2ai6A18 LYS 112 HG3 0.02 -0.15 0.08 -0.04 1.46 1.38 2ai6A18 LYS 112 HD2 0.01 -0.10 -0.14 -0.04 1.69 1.42 2ai6A18 LYS 112 HD3 0.04 0.06 -0.40 -0.04 1.68 1.33 2ai6A18 LYS 112 HE2 0.03 0.17 0.10 -0.04 2.99 3.25 2ai6A18 LYS 112 HE3 0.03 -0.06 -0.01 -0.04 2.99 2.90 2ai6A18 TYR 113 H 0.09 0.45 -0.27 -0.55 8.29 8.01 2ai6A18 TYR 113 HA -0.03 0.05 0.26 -0.75 4.56 4.09 2ai6A18 TYR 113 HB2 -0.04 0.18 -0.17 -0.04 3.06 2.99 2ai6A18 TYR 113 HB3 -0.02 0.03 0.08 -0.04 2.98 3.03 2ai6A18 TYR 113 HD2 -0.05 0.12 -0.06 -0.04 7.15 7.13 2ai6A18 TYR 113 HE2 -0.14 -0.00 -0.06 -0.04 6.85 6.60 2ai6A18 PRO 114 HA 0.02 0.14 0.27 -0.51 4.44 4.37 2ai6A18 PRO 114 HB2 -0.02 -0.01 -0.08 -0.04 2.28 2.14 2ai6A18 PRO 114 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.95 2ai6A18 PRO 114 HG2 -0.07 -0.01 -0.04 -0.04 2.03 1.88 2ai6A18 PRO 114 HG3 -0.04 -0.05 -0.06 -0.04 2.03 1.84 2ai6A18 PRO 114 HD2 -0.12 0.19 0.14 -0.04 3.68 3.84 2ai6A18 PRO 114 HD3 -0.02 0.09 0.04 -0.04 3.65 3.71 2ai6A18 ASP 115 H -0.19 0.05 -0.33 -0.55 8.40 7.39 2ai6A18 ASP 115 HA 0.03 0.14 0.46 -0.75 4.63 4.50 2ai6A18 ASP 115 HB2 0.00 0.04 -0.10 -0.04 2.71 2.61 2ai6A18 ASP 115 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.58 2ai6A18 TYR 116 H -0.25 0.18 0.11 -0.55 8.29 7.79 2ai6A18 TYR 116 HA -0.72 0.17 0.56 -0.75 4.56 3.81 2ai6A18 TYR 116 HB2 -0.09 0.12 -0.30 -0.04 3.06 2.75 2ai6A18 TYR 116 HB3 -0.11 0.01 0.02 -0.04 2.98 2.85 2ai6A18 TYR 116 HD2 0.03 0.13 0.14 -0.04 7.15 7.40 2ai6A18 TYR 116 HE2 0.07 0.02 0.06 -0.04 6.85 6.96 2ai6A18 GLU 117 H -0.83 0.08 0.16 -0.55 8.60 7.48 2ai6A18 GLU 117 HA -0.14 0.13 0.53 -0.75 4.29 4.05 2ai6A18 GLU 117 HB2 -0.25 0.03 0.17 -0.04 2.09 2.00 2ai6A18 GLU 117 HB3 0.08 -0.05 0.02 -0.04 1.99 2.01 2ai6A18 GLU 117 HG2 0.01 0.10 0.10 -0.04 2.34 2.51 2ai6A18 GLU 117 HG3 -0.01 0.03 0.15 -0.04 2.34 2.47 2ai6A18 VAL 118 H -0.03 0.28 0.24 -0.55 8.24 8.18 2ai6A18 VAL 118 HA -0.06 0.16 0.74 -0.75 4.13 4.21 2ai6A18 VAL 118 HB -0.10 0.02 -0.01 -0.04 2.12 1.98 2ai6A18 VAL 118 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 2ai6A18 VAL 118 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 2ai6A18 THR 119 H -0.14 0.46 0.38 -0.55 8.28 8.42 2ai6A18 THR 119 HA 0.02 0.13 0.65 -0.75 4.39 4.44 2ai6A18 THR 119 HB -0.10 0.02 0.14 -0.04 4.32 4.34 2ai6A18 THR 119 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2ai6A18 TRP 120 H -0.06 0.29 0.25 -0.55 7.97 7.90 2ai6A18 TRP 120 HA -0.70 0.23 0.76 -0.75 4.62 4.16 2ai6A18 TRP 120 HB2 -0.12 0.09 0.14 -0.04 3.23 3.31 2ai6A18 TRP 120 HB3 -0.17 -0.01 -0.08 -0.04 3.23 2.93 2ai6A18 TRP 120 HD1 -0.09 -0.03 -0.08 -0.04 7.22 6.99 2ai6A18 TRP 120 HE1 -0.02 0.04 -0.07 -0.04 10.20 10.12 2ai6A18 TRP 120 HE3 0.07 0.19 -0.33 -0.04 7.59 7.48 2ai6A18 TRP 120 HZ2 0.01 0.05 -0.05 -0.04 7.44 7.41 2ai6A18 TRP 120 HZ3 0.11 0.07 -0.06 -0.04 7.13 7.21 2ai6A18 TRP 120 HH2 0.03 0.06 -0.02 -0.04 7.19 7.22 2ai6A18 ALA 121 H 0.26 0.53 0.38 -0.55 8.40 9.03 2ai6A18 ALA 121 HA -0.46 0.11 0.58 -0.75 4.34 3.82 2ai6A18 ALA 121 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 2ai6A18 ASN 122 H -0.29 0.18 0.10 -0.55 8.53 7.97 2ai6A18 ASN 122 HA 0.40 0.12 0.51 -0.75 4.76 5.04 2ai6A18 ASN 122 HB2 -0.20 -0.03 0.10 -0.04 2.88 2.71 2ai6A18 ASN 122 HB3 -0.06 0.02 0.17 -0.04 2.79 2.88 2ai6A18 ASN 122 HD21 0.05 -0.00 0.08 -0.04 7.03 7.13 2ai6A18 ASN 122 HD22 0.11 0.03 0.07 -0.04 7.74 7.91 2ai6A18 ASP 123 H 0.13 0.47 -0.39 -0.55 8.40 8.06 2ai6A18 ASP 123 HA 0.02 0.18 0.53 -0.75 4.63 4.61 2ai6A18 ASP 123 HB2 0.02 0.05 -0.23 -0.04 2.71 2.50 2ai6A18 ASP 123 HB3 0.05 -0.02 -0.09 -0.04 2.70 2.59 2ai6A18 GLY 124 H -0.09 0.22 0.15 -0.55 8.43 8.16 2ai6A18 GLY 124 HA2 0.16 0.05 0.32 -0.51 4.01 4.03 2ai6A18 GLY 124 HA3 0.17 0.09 0.76 -0.51 4.01 4.52 2ai6A18 TYR 125 H 0.19 0.12 0.06 -0.55 8.29 8.11 2ai6A18 TYR 125 HA -0.01 0.17 0.46 -0.75 4.56 4.43 2ai6A18 TYR 125 HB2 0.07 0.01 0.03 -0.04 3.06 3.13 2ai6A18 TYR 125 HB3 0.06 0.05 0.07 -0.04 2.98 3.13 2ai6A18 TYR 125 HD2 0.18 -0.03 -0.06 -0.04 7.15 7.19 2ai6A18 TYR 125 HE2 0.08 0.00 -0.02 -0.04 6.85 6.88