============================================================================= 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 28.084 8.974 -18.706 -99.200 -91.000 TYR 22 0.840 15.570 6.302 -16.647 -99.200 -91.000 HIS 28 0.900 5.713 -0.443 -3.059 -99.200 -91.000 TYR 47 0.840 22.647 10.035 -9.699 -99.200 -91.000 TRP 49 1.040 27.478 8.539 -9.513 -99.200 -91.000 TRP6 49 1.020 25.717 7.087 -8.773 -99.200 -91.000 TYR 52 0.840 27.626 -1.677 -12.837 -99.200 -91.000 HIS 53 0.900 20.301 0.325 -17.445 -99.200 -91.000 TYR 57 0.840 16.449 -2.227 -7.213 -99.200 -91.000 HIS 81 0.900 22.580 17.858 -22.003 -99.200 -91.000 HIS 89 0.900 14.541 11.109 -27.363 -99.200 -91.000 TYR 91 0.840 18.452 6.109 -27.084 -99.200 -91.000 TYR 93 0.840 16.493 -3.218 -24.699 -99.200 -91.000 TYR 97 0.840 17.258 -4.001 -12.632 -99.200 -91.000 HIS 102 0.900 12.209 4.268 -20.991 -99.200 -91.000 TYR 113 0.840 13.490 23.284 -17.337 -99.200 -91.000 TYR 116 0.840 19.152 18.193 -18.526 -99.200 -91.000 TRP 120 1.040 8.195 9.203 -23.909 -99.200 -91.000 TRP6 120 1.020 7.558 6.891 -23.965 -99.200 -91.000 TYR 125 0.840 20.387 -1.397 -30.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ai6A20 MET 1 HA -0.00 -0.13 0.23 -0.75 4.52 3.86 2ai6A20 MET 1 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.12 2ai6A20 MET 1 HB3 -0.00 0.00 0.05 -0.04 2.03 2.04 2ai6A20 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.58 2ai6A20 MET 1 HG3 -0.00 0.21 -0.19 -0.04 2.56 2.54 2ai6A20 MET 1 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.07 2ai6A20 ALA 2 H -0.00 0.02 0.09 -0.55 8.40 7.96 2ai6A20 ALA 2 HA 0.00 0.07 0.53 -0.75 4.34 4.18 2ai6A20 ALA 2 HB3 0.00 -0.01 0.03 -0.04 1.41 1.38 2ai6A20 VAL 3 H 0.00 0.17 0.12 -0.55 8.24 7.99 2ai6A20 VAL 3 HA 0.00 0.12 0.79 -0.75 4.13 4.28 2ai6A20 VAL 3 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 2ai6A20 VAL 3 HG13 0.00 0.06 -0.23 -0.04 0.97 0.76 2ai6A20 VAL 3 HG23 0.00 0.05 -0.17 -0.04 0.95 0.79 2ai6A20 ALA 4 H 0.00 0.14 0.07 -0.55 8.40 8.08 2ai6A20 ALA 4 HA 0.00 0.11 0.58 -0.75 4.34 4.27 2ai6A20 ALA 4 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 2ai6A20 ASP 5 H 0.01 0.27 0.19 -0.55 8.40 8.32 2ai6A20 ASP 5 HA 0.01 0.16 0.53 -0.75 4.63 4.58 2ai6A20 ASP 5 HB2 0.01 0.23 -0.10 -0.04 2.71 2.81 2ai6A20 ASP 5 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.63 2ai6A20 LEU 6 H 0.01 0.20 0.09 -0.55 8.37 8.12 2ai6A20 LEU 6 HA 0.01 0.11 0.31 -0.75 4.35 4.03 2ai6A20 LEU 6 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 2ai6A20 LEU 6 HB3 0.00 0.08 -0.09 -0.04 1.64 1.60 2ai6A20 LEU 6 HG 0.02 -0.05 -0.07 -0.04 1.64 1.50 2ai6A20 LEU 6 HD13 0.02 0.02 -0.33 -0.04 0.93 0.60 2ai6A20 LEU 6 HD23 0.01 0.01 -0.30 -0.04 0.89 0.57 2ai6A20 ALA 7 H 0.01 0.01 -0.30 -0.55 8.40 7.56 2ai6A20 ALA 7 HA 0.00 0.13 0.47 -0.75 4.34 4.19 2ai6A20 ALA 7 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2ai6A20 LEU 8 H 0.01 0.19 -0.35 -0.55 8.37 7.66 2ai6A20 LEU 8 HA 0.01 0.13 0.53 -0.75 4.35 4.25 2ai6A20 LEU 8 HB2 0.01 -0.14 0.15 -0.04 1.64 1.61 2ai6A20 LEU 8 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2ai6A20 LEU 8 HG 0.00 -0.12 -0.06 -0.04 1.64 1.43 2ai6A20 LEU 8 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 2ai6A20 LEU 8 HD23 0.00 0.02 -0.08 -0.04 0.89 0.80 2ai6A20 ILE 9 H 0.01 0.23 -0.05 -0.55 8.25 7.89 2ai6A20 ILE 9 HA 0.01 0.02 0.40 -0.75 4.18 3.86 2ai6A20 ILE 9 HB 0.01 0.05 0.03 -0.04 1.89 1.93 2ai6A20 ILE 9 HG12 0.01 0.01 -0.04 -0.04 1.49 1.42 2ai6A20 ILE 9 HG13 0.01 0.03 -0.09 -0.04 1.21 1.12 2ai6A20 ILE 9 HG23 0.01 0.04 -0.17 -0.04 0.93 0.76 2ai6A20 ILE 9 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 2ai6A20 PRO 10 HA 0.01 0.06 0.38 -0.51 4.44 4.38 2ai6A20 PRO 10 HB2 0.03 -0.04 -0.09 -0.04 2.28 2.15 2ai6A20 PRO 10 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2ai6A20 PRO 10 HG2 0.03 -0.02 0.05 -0.04 2.03 2.04 2ai6A20 PRO 10 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 2ai6A20 PRO 10 HD2 0.02 0.01 0.16 -0.04 3.68 3.82 2ai6A20 PRO 10 HD3 0.01 0.22 0.27 -0.04 3.65 4.11 2ai6A20 ASP 11 H 0.01 0.14 0.17 -0.55 8.40 8.17 2ai6A20 ASP 11 HA 0.00 0.13 0.50 -0.75 4.63 4.51 2ai6A20 ASP 11 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2ai6A20 ASP 11 HB3 -0.00 -0.07 0.08 -0.04 2.70 2.66 2ai6A20 VAL 12 H 0.00 0.18 0.07 -0.55 8.24 7.93 2ai6A20 VAL 12 HA -0.01 0.26 0.90 -0.75 4.13 4.53 2ai6A20 VAL 12 HB -0.03 0.04 -0.00 -0.04 2.12 2.09 2ai6A20 VAL 12 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 2ai6A20 VAL 12 HG23 -0.02 0.00 -0.40 -0.04 0.95 0.50 2ai6A20 ASP 13 H -0.05 0.46 0.10 -0.55 8.40 8.36 2ai6A20 ASP 13 HA -0.01 0.08 0.43 -0.75 4.63 4.38 2ai6A20 ASP 13 HB2 0.07 0.13 0.02 -0.04 2.71 2.88 2ai6A20 ASP 13 HB3 0.13 -0.04 0.06 -0.04 2.70 2.81 2ai6A20 ILE 14 H -0.09 0.34 0.15 -0.55 8.25 8.09 2ai6A20 ILE 14 HA -0.67 0.18 0.81 -0.75 4.18 3.74 2ai6A20 ILE 14 HB -0.18 0.01 -0.04 -0.04 1.89 1.64 2ai6A20 ILE 14 HG12 -0.10 -0.02 -0.13 -0.04 1.49 1.20 2ai6A20 ILE 14 HG13 -0.07 0.03 -0.16 -0.04 1.21 0.96 2ai6A20 ILE 14 HG23 -0.19 -0.05 -0.28 -0.04 0.93 0.37 2ai6A20 ILE 14 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 2ai6A20 ASP 15 H -0.29 0.50 0.23 -0.55 8.40 8.28 2ai6A20 ASP 15 HA -0.02 0.13 0.56 -0.75 4.63 4.56 2ai6A20 ASP 15 HB2 0.08 0.15 -0.03 -0.04 2.71 2.86 2ai6A20 ASP 15 HB3 0.13 -0.12 0.12 -0.04 2.70 2.79 2ai6A20 SER 16 H 0.02 0.38 0.10 -0.55 8.46 8.42 2ai6A20 SER 16 HA 0.00 0.05 0.50 -0.75 4.49 4.29 2ai6A20 SER 16 HB2 0.03 0.01 -0.28 -0.04 3.95 3.67 2ai6A20 SER 16 HB3 0.25 0.01 -0.19 -0.04 3.93 3.97 2ai6A20 ASP 17 H 0.39 0.36 0.10 -0.55 8.40 8.70 2ai6A20 ASP 17 HA 0.29 0.11 0.35 -0.75 4.63 4.63 2ai6A20 ASP 17 HB2 0.20 0.12 -0.06 -0.04 2.71 2.94 2ai6A20 ASP 17 HB3 0.18 -0.00 -0.05 -0.04 2.70 2.78 2ai6A20 GLY 18 H 0.06 0.19 -0.04 -0.55 8.43 8.10 2ai6A20 GLY 18 HA2 -0.04 0.03 0.37 -0.51 4.01 3.86 2ai6A20 GLY 18 HA3 -0.06 0.16 0.64 -0.51 4.01 4.24 2ai6A20 VAL 19 H -0.31 0.40 0.27 -0.55 8.24 8.06 2ai6A20 VAL 19 HA -0.03 0.19 0.84 -0.75 4.13 4.37 2ai6A20 VAL 19 HB -0.16 0.01 0.08 -0.04 2.12 2.01 2ai6A20 VAL 19 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2ai6A20 VAL 19 HG23 -0.06 -0.04 -0.15 -0.04 0.95 0.66 2ai6A20 PHE 20 H 0.07 0.67 0.32 -0.55 8.34 8.85 2ai6A20 PHE 20 HA -0.01 0.13 0.55 -0.75 4.62 4.53 2ai6A20 PHE 20 HB2 -0.04 -0.09 -0.12 -0.04 3.15 2.86 2ai6A20 PHE 20 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.00 2ai6A20 PHE 20 HD2 -0.02 -0.11 0.03 -0.04 7.28 7.14 2ai6A20 PHE 20 HE2 0.02 0.00 0.09 -0.04 7.38 7.45 2ai6A20 PHE 20 HZ 0.02 -0.02 0.07 -0.04 7.32 7.35 2ai6A20 LYS 21 H 0.17 0.24 0.16 -0.55 8.42 8.43 2ai6A20 LYS 21 HA 0.15 0.09 0.80 -0.75 4.32 4.60 2ai6A20 LYS 21 HB2 -0.12 0.16 0.06 -0.04 1.87 1.93 2ai6A20 LYS 21 HB3 -0.27 -0.01 0.13 -0.04 1.79 1.60 2ai6A20 LYS 21 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.39 2ai6A20 LYS 21 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 2ai6A20 LYS 21 HD2 -0.16 0.10 -0.26 -0.04 1.69 1.33 2ai6A20 LYS 21 HD3 -0.69 -0.21 -0.00 -0.04 1.68 0.74 2ai6A20 LYS 21 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2ai6A20 LYS 21 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2ai6A20 TYR 22 H 0.31 0.63 0.43 -0.55 8.29 9.12 2ai6A20 TYR 22 HA -0.02 0.10 0.89 -0.75 4.56 4.77 2ai6A20 TYR 22 HB2 -0.06 0.10 0.03 -0.04 3.06 3.09 2ai6A20 TYR 22 HB3 0.01 -0.05 -0.32 -0.04 2.98 2.58 2ai6A20 TYR 22 HD2 0.05 0.06 -0.25 -0.04 7.15 6.97 2ai6A20 TYR 22 HE2 0.18 0.00 -0.31 -0.04 6.85 6.68 2ai6A20 VAL 23 H -0.31 0.81 0.45 -0.55 8.24 8.64 2ai6A20 VAL 23 HA -0.53 0.03 0.88 -0.75 4.13 3.76 2ai6A20 VAL 23 HB 0.06 -0.06 -0.09 -0.04 2.12 1.98 2ai6A20 VAL 23 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 2ai6A20 VAL 23 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2ai6A20 LEU 24 H -0.27 0.64 0.35 -0.55 8.37 8.55 2ai6A20 LEU 24 HA -0.03 0.33 1.01 -0.75 4.35 4.90 2ai6A20 LEU 24 HB2 0.01 -0.06 -0.12 -0.04 1.64 1.42 2ai6A20 LEU 24 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.50 2ai6A20 LEU 24 HG -0.05 0.06 -0.18 -0.04 1.64 1.42 2ai6A20 LEU 24 HD13 0.04 0.06 -0.17 -0.04 0.93 0.81 2ai6A20 LEU 24 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 2ai6A20 ILE 25 H -0.02 0.67 0.31 -0.55 8.25 8.66 2ai6A20 ILE 25 HA -0.08 0.12 1.26 -0.75 4.18 4.72 2ai6A20 ILE 25 HB 0.07 -0.02 -0.22 -0.04 1.89 1.68 2ai6A20 ILE 25 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.32 2ai6A20 ILE 25 HG13 0.01 0.21 -0.42 -0.04 1.21 0.96 2ai6A20 ILE 25 HG23 0.08 0.00 -0.28 -0.04 0.93 0.69 2ai6A20 ILE 25 HD13 0.09 -0.02 -0.22 -0.04 0.88 0.69 2ai6A20 ARG 26 H -0.10 0.66 0.42 -0.55 8.46 8.89 2ai6A20 ARG 26 HA -0.10 0.23 0.93 -0.75 4.34 4.64 2ai6A20 ARG 26 HB2 -0.11 -0.05 0.12 -0.04 1.90 1.83 2ai6A20 ARG 26 HB3 -0.18 -0.03 0.14 -0.04 1.80 1.69 2ai6A20 ARG 26 HG2 -0.57 -0.00 -0.24 -0.04 1.67 0.82 2ai6A20 ARG 26 HG3 -0.16 0.08 0.01 -0.04 1.67 1.56 2ai6A20 ARG 26 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2ai6A20 ARG 26 HD3 0.05 0.01 -0.09 -0.04 3.22 3.15 2ai6A20 VAL 27 H -0.14 0.73 0.39 -0.55 8.24 8.67 2ai6A20 VAL 27 HA -0.14 0.15 0.84 -0.75 4.13 4.23 2ai6A20 VAL 27 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 2ai6A20 VAL 27 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 2ai6A20 VAL 27 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.66 2ai6A20 HIS 28 H -0.11 0.65 0.32 -0.55 8.41 8.73 2ai6A20 HIS 28 HA 0.00 0.15 0.86 -0.75 4.63 4.88 2ai6A20 HIS 28 HB2 0.00 -0.03 0.08 -0.04 3.26 3.27 2ai6A20 HIS 28 HB3 0.00 0.08 -0.01 -0.04 3.20 3.24 2ai6A20 HIS 28 HD2 0.01 -0.03 -0.23 -0.04 6.97 6.68 2ai6A20 HIS 28 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.57 2ai6A20 SER 29 H 0.10 0.65 0.17 -0.55 8.46 8.84 2ai6A20 SER 29 HA 0.04 -0.07 0.43 -0.75 4.49 4.13 2ai6A20 SER 29 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 2ai6A20 SER 29 HB3 0.02 -0.03 -0.01 -0.04 3.93 3.87 2ai6A20 ALA 30 H 0.04 0.18 0.25 -0.55 8.40 8.31 2ai6A20 ALA 30 HA 0.02 0.11 0.31 -0.75 4.34 4.03 2ai6A20 ALA 30 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 2ai6A20 PRO 31 HA 0.01 0.10 0.21 -0.51 4.44 4.25 2ai6A20 PRO 31 HB2 0.01 0.15 -0.04 -0.04 2.28 2.35 2ai6A20 PRO 31 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2ai6A20 PRO 31 HG2 0.01 -0.05 -0.37 -0.04 2.03 1.58 2ai6A20 PRO 31 HG3 0.01 0.04 -0.12 -0.04 2.03 1.92 2ai6A20 PRO 31 HD2 0.02 0.07 0.09 -0.04 3.68 3.82 2ai6A20 PRO 31 HD3 0.02 0.01 0.12 -0.04 3.65 3.76 2ai6A20 ARG 32 H 0.00 0.77 0.58 -0.55 8.46 9.26 2ai6A20 ARG 32 HA 0.00 0.09 0.39 -0.75 4.34 4.06 2ai6A20 ARG 32 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 2ai6A20 ARG 32 HB3 0.00 0.00 0.17 -0.04 1.80 1.93 2ai6A20 ARG 32 HG2 0.00 -0.21 0.07 -0.04 1.67 1.49 2ai6A20 ARG 32 HG3 0.00 0.15 -0.04 -0.04 1.67 1.74 2ai6A20 ARG 32 HD2 -0.00 -0.07 0.08 -0.04 3.22 3.19 2ai6A20 ARG 32 HD3 0.00 0.19 0.18 -0.04 3.22 3.55 2ai6A20 SER 33 H 0.01 0.46 -0.34 -0.55 8.46 8.04 2ai6A20 SER 33 HA 0.01 0.05 0.29 -0.75 4.49 4.08 2ai6A20 SER 33 HB2 0.00 0.09 0.08 -0.04 3.95 4.08 2ai6A20 SER 33 HB3 0.00 -0.07 0.20 -0.04 3.93 4.02 2ai6A20 GLY 34 H 0.01 0.50 -0.32 -0.55 8.43 8.07 2ai6A20 GLY 34 HA2 0.00 0.10 0.65 -0.51 4.01 4.25 2ai6A20 GLY 34 HA3 0.00 0.01 0.17 -0.51 4.01 3.69 2ai6A20 ALA 35 H 0.01 0.04 -0.06 -0.55 8.40 7.85 2ai6A20 ALA 35 HA 0.01 0.11 0.50 -0.75 4.34 4.21 2ai6A20 ALA 35 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 2ai6A20 PRO 36 HA 0.00 0.16 0.27 -0.51 4.44 4.37 2ai6A20 PRO 36 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 2ai6A20 PRO 36 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2ai6A20 PRO 36 HG2 0.01 -0.05 0.00 -0.04 2.03 1.95 2ai6A20 PRO 36 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2ai6A20 PRO 36 HD2 0.01 -0.01 0.21 -0.04 3.68 3.84 2ai6A20 PRO 36 HD3 0.01 0.23 0.23 -0.04 3.65 4.07 2ai6A20 ALA 37 H 0.01 0.19 -0.37 -0.55 8.40 7.67 2ai6A20 ALA 37 HA 0.00 0.17 0.69 -0.75 4.34 4.46 2ai6A20 ALA 37 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 2ai6A20 ALA 38 H 0.01 0.12 0.09 -0.55 8.40 8.07 2ai6A20 ALA 38 HA 0.02 0.28 0.79 -0.75 4.34 4.67 2ai6A20 ALA 38 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2ai6A20 GLU 39 H 0.02 0.04 -0.00 -0.55 8.60 8.12 2ai6A20 GLU 39 HA 0.03 0.15 0.74 -0.75 4.29 4.46 2ai6A20 GLU 39 HB2 0.02 -0.04 0.03 -0.04 2.09 2.06 2ai6A20 GLU 39 HB3 0.02 0.06 0.15 -0.04 1.99 2.18 2ai6A20 GLU 39 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 2ai6A20 GLU 39 HG3 0.01 -0.10 0.06 -0.04 2.34 2.28 2ai6A20 SER 40 H 0.04 0.22 0.23 -0.55 8.46 8.40 2ai6A20 SER 40 HA 0.04 0.27 0.97 -0.75 4.49 5.02 2ai6A20 SER 40 HB2 0.05 -0.05 -0.01 -0.04 3.95 3.90 2ai6A20 SER 40 HB3 -0.02 0.03 0.04 -0.04 3.93 3.94 2ai6A20 LYS 41 H -0.04 0.63 0.40 -0.55 8.42 8.85 2ai6A20 LYS 41 HA -0.02 0.11 0.67 -0.75 4.32 4.33 2ai6A20 LYS 41 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 2ai6A20 LYS 41 HB3 -0.01 -0.01 -0.11 -0.04 1.79 1.63 2ai6A20 LYS 41 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2ai6A20 LYS 41 HG3 -0.02 -0.03 -0.42 -0.04 1.46 0.94 2ai6A20 LYS 41 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 2ai6A20 LYS 41 HD3 -0.00 -0.07 -0.12 -0.04 1.68 1.45 2ai6A20 LYS 41 HE2 -0.00 -0.00 -0.22 -0.04 2.99 2.72 2ai6A20 LYS 41 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 2ai6A20 GLU 42 H -0.03 0.23 0.20 -0.55 8.60 8.46 2ai6A20 GLU 42 HA -0.05 0.26 1.01 -0.75 4.29 4.75 2ai6A20 GLU 42 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.07 2ai6A20 GLU 42 HB3 -0.03 0.01 -0.12 -0.04 1.99 1.82 2ai6A20 GLU 42 HG2 -0.06 -0.07 -0.08 -0.04 2.34 2.09 2ai6A20 GLU 42 HG3 -0.06 0.02 -0.19 -0.04 2.34 2.07 2ai6A20 ILE 43 H -0.02 0.65 0.35 -0.55 8.25 8.68 2ai6A20 ILE 43 HA 0.00 0.29 0.94 -0.75 4.18 4.65 2ai6A20 ILE 43 HB 0.02 0.13 0.04 -0.04 1.89 2.04 2ai6A20 ILE 43 HG12 -0.00 0.06 -0.01 -0.04 1.49 1.50 2ai6A20 ILE 43 HG13 0.02 -0.15 -0.16 -0.04 1.21 0.88 2ai6A20 ILE 43 HG23 0.00 0.01 -0.14 -0.04 0.93 0.75 2ai6A20 ILE 43 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 2ai6A20 VAL 44 H 0.02 0.77 0.34 -0.55 8.24 8.81 2ai6A20 VAL 44 HA 0.12 0.13 0.90 -0.75 4.13 4.52 2ai6A20 VAL 44 HB 0.01 0.03 0.11 -0.04 2.12 2.23 2ai6A20 VAL 44 HG13 0.07 -0.02 -0.16 -0.04 0.97 0.82 2ai6A20 VAL 44 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.72 2ai6A20 ARG 45 H 0.08 0.51 0.36 -0.55 8.46 8.86 2ai6A20 ARG 45 HA -0.19 0.38 0.85 -0.75 4.34 4.63 2ai6A20 ARG 45 HB2 0.06 -0.07 0.00 -0.04 1.90 1.85 2ai6A20 ARG 45 HB3 0.13 -0.05 0.03 -0.04 1.80 1.87 2ai6A20 ARG 45 HG2 0.06 -0.04 -0.47 -0.04 1.67 1.18 2ai6A20 ARG 45 HG3 0.15 -0.04 -0.12 -0.04 1.67 1.62 2ai6A20 ARG 45 HD2 0.22 -0.05 -0.05 -0.04 3.22 3.30 2ai6A20 ARG 45 HD3 0.08 0.18 0.18 -0.04 3.22 3.63 2ai6A20 GLY 46 H -0.94 0.36 0.19 -0.55 8.43 7.49 2ai6A20 GLY 46 HA2 -0.20 0.00 0.65 -0.51 4.01 3.96 2ai6A20 GLY 46 HA3 -0.11 0.05 0.41 -0.51 4.01 3.85 2ai6A20 TYR 47 H -0.37 0.31 0.27 -0.55 8.29 7.95 2ai6A20 TYR 47 HA -0.48 0.36 0.98 -0.75 4.56 4.67 2ai6A20 TYR 47 HB2 -2.47 -0.12 0.02 -0.04 3.06 0.45 2ai6A20 TYR 47 HB3 -1.42 0.02 0.10 -0.04 2.98 1.63 2ai6A20 TYR 47 HD2 -0.64 -0.02 -0.06 -0.04 7.15 6.39 2ai6A20 TYR 47 HE2 0.05 0.03 -0.14 -0.04 6.85 6.75 2ai6A20 LYS 48 H -0.46 0.50 0.30 -0.55 8.42 8.20 2ai6A20 LYS 48 HA -1.68 0.06 0.41 -0.75 4.32 2.35 2ai6A20 LYS 48 HB2 -1.13 0.04 0.10 -0.04 1.87 0.83 2ai6A20 LYS 48 HB3 -0.90 -0.01 0.17 -0.04 1.79 1.01 2ai6A20 LYS 48 HG2 -0.24 -0.04 0.11 -0.04 1.46 1.26 2ai6A20 LYS 48 HG3 -0.16 0.03 -0.09 -0.04 1.46 1.19 2ai6A20 LYS 48 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.55 2ai6A20 LYS 48 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.47 2ai6A20 LYS 48 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2ai6A20 LYS 48 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2ai6A20 TRP 49 H -0.59 0.05 -0.28 -0.55 7.97 6.60 2ai6A20 TRP 49 HA -0.11 0.14 0.51 -0.75 4.62 4.40 2ai6A20 TRP 49 HB2 -0.11 0.02 0.04 -0.04 3.23 3.15 2ai6A20 TRP 49 HB3 -0.11 0.04 0.05 -0.04 3.23 3.17 2ai6A20 TRP 49 HD1 -0.13 0.03 -0.00 -0.04 7.22 7.08 2ai6A20 TRP 49 HE1 -0.40 0.06 -0.03 -0.04 10.20 9.78 2ai6A20 TRP 49 HE3 -0.12 -0.00 -0.42 -0.04 7.59 7.00 2ai6A20 TRP 49 HZ2 -1.27 0.06 -0.07 -0.04 7.44 6.13 2ai6A20 TRP 49 HZ3 -0.06 -0.05 -0.20 -0.04 7.13 6.78 2ai6A20 TRP 49 HH2 -0.17 0.02 -0.07 -0.04 7.19 6.93 2ai6A20 ALA 50 H -0.42 0.34 -0.27 -0.55 8.40 7.50 2ai6A20 ALA 50 HA -0.02 0.08 0.69 -0.75 4.34 4.34 2ai6A20 ALA 50 HB3 -0.12 0.01 0.11 -0.04 1.41 1.37 2ai6A20 GLU 51 H -0.12 0.44 0.09 -0.55 8.60 8.47 2ai6A20 GLU 51 HA 0.09 0.10 0.49 -0.75 4.29 4.21 2ai6A20 GLU 51 HB2 0.19 -0.02 0.11 -0.04 2.09 2.32 2ai6A20 GLU 51 HB3 0.18 -0.01 0.17 -0.04 1.99 2.29 2ai6A20 GLU 51 HG2 0.17 0.05 0.06 -0.04 2.34 2.58 2ai6A20 GLU 51 HG3 0.09 0.14 0.06 -0.04 2.34 2.59 2ai6A20 TYR 52 H -0.37 0.12 -0.45 -0.55 8.29 7.04 2ai6A20 TYR 52 HA -0.17 0.16 0.63 -0.75 4.56 4.43 2ai6A20 TYR 52 HB2 0.02 -0.14 0.03 -0.04 3.06 2.94 2ai6A20 TYR 52 HB3 -0.00 0.19 0.06 -0.04 2.98 3.19 2ai6A20 TYR 52 HD2 0.06 -0.03 -0.25 -0.04 7.15 6.89 2ai6A20 TYR 52 HE2 0.06 0.07 -0.03 -0.04 6.85 6.91 2ai6A20 HIS 53 H -0.18 0.21 0.15 -0.55 8.41 8.04 2ai6A20 HIS 53 HA 0.09 0.14 0.25 -0.75 4.63 4.36 2ai6A20 HIS 53 HB2 0.02 -0.05 0.07 -0.04 3.26 3.27 2ai6A20 HIS 53 HB3 0.14 0.10 0.09 -0.04 3.20 3.48 2ai6A20 HIS 53 HD2 -0.00 -0.05 0.19 -0.04 6.97 7.06 2ai6A20 HIS 53 HE1 0.04 0.17 -0.04 -0.04 7.75 7.88 2ai6A20 ALA 54 H 0.27 0.10 -0.21 -0.55 8.40 8.01 2ai6A20 ALA 54 HA 0.56 0.09 0.41 -0.75 4.34 4.65 2ai6A20 ALA 54 HB3 0.26 0.05 0.02 -0.04 1.41 1.70 2ai6A20 ASP 55 H 0.16 0.33 -0.40 -0.55 8.40 7.94 2ai6A20 ASP 55 HA 0.14 0.11 0.37 -0.75 4.63 4.49 2ai6A20 ASP 55 HB2 -0.78 -0.03 0.13 -0.04 2.71 1.99 2ai6A20 ASP 55 HB3 -0.09 -0.01 0.13 -0.04 2.70 2.69 2ai6A20 ILE 56 H 0.15 0.21 -0.13 -0.55 8.25 7.92 2ai6A20 ILE 56 HA 0.31 0.08 0.45 -0.75 4.18 4.27 2ai6A20 ILE 56 HB 0.15 0.05 -0.11 -0.04 1.89 1.93 2ai6A20 ILE 56 HG12 0.06 -0.01 0.05 -0.04 1.49 1.54 2ai6A20 ILE 56 HG13 0.13 0.13 0.04 -0.04 1.21 1.47 2ai6A20 ILE 56 HG23 0.16 -0.01 -0.06 -0.04 0.93 0.98 2ai6A20 ILE 56 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.70 2ai6A20 TYR 57 H 0.31 0.48 -0.13 -0.55 8.29 8.40 2ai6A20 TYR 57 HA 0.03 0.02 0.34 -0.75 4.56 4.20 2ai6A20 TYR 57 HB2 0.01 -0.02 0.06 -0.04 3.06 3.07 2ai6A20 TYR 57 HB3 0.19 0.03 0.11 -0.04 2.98 3.27 2ai6A20 TYR 57 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.06 2ai6A20 TYR 57 HE2 -0.05 0.03 -0.15 -0.04 6.85 6.64 2ai6A20 ASP 58 H 0.13 0.57 -0.18 -0.55 8.40 8.37 2ai6A20 ASP 58 HA -0.28 0.03 0.28 -0.75 4.63 3.92 2ai6A20 ASP 58 HB2 0.07 -0.01 0.10 -0.04 2.71 2.84 2ai6A20 ASP 58 HB3 0.06 0.06 0.15 -0.04 2.70 2.94 2ai6A20 LYS 59 H 0.05 0.54 -0.10 -0.55 8.42 8.35 2ai6A20 LYS 59 HA -0.04 0.04 0.37 -0.75 4.32 3.94 2ai6A20 LYS 59 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 2ai6A20 LYS 59 HB3 0.17 0.00 0.16 -0.04 1.79 2.08 2ai6A20 LYS 59 HG2 0.09 -0.01 -0.15 -0.04 1.46 1.35 2ai6A20 LYS 59 HG3 -0.07 -0.01 -0.03 -0.04 1.46 1.31 2ai6A20 LYS 59 HD2 -0.34 0.01 -0.02 -0.04 1.69 1.29 2ai6A20 LYS 59 HD3 -0.51 -0.05 -0.06 -0.04 1.68 1.02 2ai6A20 LYS 59 HE2 -0.24 -0.01 -0.07 -0.04 2.99 2.64 2ai6A20 LYS 59 HE3 -0.28 0.03 -0.05 -0.04 2.99 2.65 2ai6A20 VAL 60 H 0.05 0.65 -0.12 -0.55 8.24 8.28 2ai6A20 VAL 60 HA 0.05 0.03 0.31 -0.75 4.13 3.76 2ai6A20 VAL 60 HB 0.07 0.07 0.06 -0.04 2.12 2.28 2ai6A20 VAL 60 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 2ai6A20 VAL 60 HG23 0.21 -0.04 -0.02 -0.04 0.95 1.06 2ai6A20 SER 61 H -0.20 0.69 -0.04 -0.55 8.46 8.37 2ai6A20 SER 61 HA -0.08 -0.03 0.35 -0.75 4.49 3.99 2ai6A20 SER 61 HB2 -0.21 -0.02 -0.00 -0.04 3.95 3.68 2ai6A20 SER 61 HB3 -0.41 -0.08 0.00 -0.04 3.93 3.40 2ai6A20 GLY 62 H -0.12 0.42 -0.46 -0.55 8.43 7.72 2ai6A20 GLY 62 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 2ai6A20 GLY 62 HA3 -0.06 0.10 0.30 -0.51 4.01 3.84 2ai6A20 ASP 63 H -0.03 0.51 -0.01 -0.55 8.40 8.32 2ai6A20 ASP 63 HA -0.02 0.03 0.39 -0.75 4.63 4.28 2ai6A20 ASP 63 HB2 -0.01 0.00 0.10 -0.04 2.71 2.77 2ai6A20 ASP 63 HB3 0.01 0.05 0.15 -0.04 2.70 2.86 2ai6A20 MET 64 H -0.01 0.72 -0.05 -0.55 8.47 8.58 2ai6A20 MET 64 HA 0.00 -0.01 0.36 -0.75 4.52 4.11 2ai6A20 MET 64 HB2 -0.01 0.08 0.02 -0.04 2.15 2.19 2ai6A20 MET 64 HB3 -0.00 -0.09 -0.10 -0.04 2.03 1.80 2ai6A20 MET 64 HG2 0.01 0.16 -0.05 -0.04 2.63 2.71 2ai6A20 MET 64 HG3 0.00 -0.05 -0.17 -0.04 2.56 2.30 2ai6A20 MET 64 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 2ai6A20 GLN 65 H -0.02 0.62 -0.25 -0.55 8.47 8.27 2ai6A20 GLN 65 HA 0.00 0.19 0.32 -0.75 4.36 4.12 2ai6A20 GLN 65 HB2 -0.03 0.11 0.18 -0.04 2.15 2.38 2ai6A20 GLN 65 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.92 2ai6A20 GLN 65 HG2 0.00 0.15 0.08 -0.04 2.40 2.59 2ai6A20 GLN 65 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.25 2ai6A20 GLN 65 HE21 -0.07 0.34 -0.39 -0.04 6.97 6.81 2ai6A20 GLN 65 HE22 -0.06 -0.10 -0.13 -0.04 7.69 7.35 2ai6A20 LYS 66 H -0.02 0.50 -0.19 -0.55 8.42 8.17 2ai6A20 LYS 66 HA -0.01 0.03 0.53 -0.75 4.32 4.12 2ai6A20 LYS 66 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 2ai6A20 LYS 66 HB3 -0.01 0.11 0.22 -0.04 1.79 2.06 2ai6A20 LYS 66 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.27 2ai6A20 LYS 66 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2ai6A20 LYS 66 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.58 2ai6A20 LYS 66 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2ai6A20 LYS 66 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 2ai6A20 LYS 66 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2ai6A20 GLN 67 H -0.00 0.52 -0.10 -0.55 8.47 8.35 2ai6A20 GLN 67 HA -0.00 0.06 0.62 -0.75 4.36 4.28 2ai6A20 GLN 67 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 2ai6A20 GLN 67 HB3 0.00 -0.14 0.10 -0.04 2.02 1.94 2ai6A20 GLN 67 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 2ai6A20 GLN 67 HG3 0.00 0.23 0.02 -0.04 2.39 2.60 2ai6A20 GLN 67 HE21 0.01 0.00 -0.13 -0.04 6.97 6.81 2ai6A20 GLN 67 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.60 2ai6A20 GLY 68 H 0.00 0.39 -0.18 -0.55 8.43 8.10 2ai6A20 GLY 68 HA2 0.00 0.21 0.26 -0.51 4.01 3.98 2ai6A20 GLY 68 HA3 0.01 -0.16 0.82 -0.51 4.01 4.17 2ai6A20 CYS 69 H 0.01 0.33 0.05 -0.55 8.50 8.34 2ai6A20 CYS 69 HA 0.03 -0.02 0.15 -0.75 4.58 3.99 2ai6A20 CYS 69 HB2 0.01 -0.07 -0.27 -0.04 2.97 2.60 2ai6A20 CYS 69 HB3 0.02 -0.00 0.01 -0.04 2.97 2.96 2ai6A20 ASP 70 H 0.08 0.25 0.18 -0.55 8.40 8.36 2ai6A20 ASP 70 HA 0.06 0.16 0.73 -0.75 4.63 4.83 2ai6A20 ASP 70 HB2 0.07 0.12 -0.02 -0.04 2.71 2.84 2ai6A20 ASP 70 HB3 0.18 -0.05 0.07 -0.04 2.70 2.85 2ai6A20 CYS 71 H 0.07 0.26 0.16 -0.55 8.50 8.45 2ai6A20 CYS 71 HA -0.10 0.23 0.91 -0.75 4.58 4.87 2ai6A20 CYS 71 HB2 0.05 -0.05 -0.08 -0.04 2.97 2.85 2ai6A20 CYS 71 HB3 0.04 0.07 0.02 -0.04 2.97 3.06 2ai6A20 GLU 72 H -0.03 0.49 0.24 -0.55 8.60 8.76 2ai6A20 GLU 72 HA -0.06 0.09 0.71 -0.75 4.29 4.29 2ai6A20 GLU 72 HB2 0.01 0.10 -0.21 -0.04 2.09 1.95 2ai6A20 GLU 72 HB3 -0.06 -0.05 -0.02 -0.04 1.99 1.82 2ai6A20 GLU 72 HG2 -0.18 0.03 -0.44 -0.04 2.34 1.71 2ai6A20 GLU 72 HG3 -0.22 -0.01 0.00 -0.04 2.34 2.07 2ai6A20 CYS 73 H -1.03 0.18 0.12 -0.55 8.50 7.22 2ai6A20 CYS 73 HA -0.25 0.11 0.80 -0.75 4.58 4.49 2ai6A20 CYS 73 HB2 -0.62 0.01 0.04 -0.04 2.97 2.36 2ai6A20 CYS 73 HB3 -0.60 -0.04 0.09 -0.04 2.97 2.37 2ai6A20 LEU 74 H -0.17 0.47 0.50 -0.55 8.37 8.62 2ai6A20 LEU 74 HA -0.13 0.09 0.52 -0.75 4.35 4.07 2ai6A20 LEU 74 HB2 -0.11 -0.06 0.08 -0.04 1.64 1.51 2ai6A20 LEU 74 HB3 -0.09 -0.01 0.07 -0.04 1.64 1.57 2ai6A20 LEU 74 HG -0.10 -0.02 0.09 -0.04 1.64 1.57 2ai6A20 LEU 74 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 2ai6A20 LEU 74 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.77 2ai6A20 GLY 75 H -0.16 0.29 0.07 -0.55 8.43 8.08 2ai6A20 GLY 75 HA2 -0.00 0.18 0.07 -0.51 4.01 3.75 2ai6A20 GLY 75 HA3 -0.07 0.15 0.05 -0.51 4.01 3.63 2ai6A20 GLY 76 H -0.04 0.71 0.29 -0.55 8.43 8.85 2ai6A20 GLY 76 HA2 -0.35 0.01 0.42 -0.51 4.01 3.58 2ai6A20 GLY 76 HA3 -0.17 0.08 0.59 -0.51 4.01 4.00 2ai6A20 GLY 77 H 0.13 0.56 0.23 -0.55 8.43 8.81 2ai6A20 GLY 77 HA2 0.14 0.01 0.14 -0.51 4.01 3.78 2ai6A20 GLY 77 HA3 0.44 0.14 0.15 -0.51 4.01 4.23 2ai6A20 ARG 78 H 0.09 0.80 0.34 -0.55 8.46 9.14 2ai6A20 ARG 78 HA 0.21 0.11 1.02 -0.75 4.34 4.93 2ai6A20 ARG 78 HB2 0.03 -0.03 -0.15 -0.04 1.90 1.71 2ai6A20 ARG 78 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 2ai6A20 ARG 78 HG2 0.13 0.04 -0.07 -0.04 1.67 1.72 2ai6A20 ARG 78 HG3 0.08 0.02 -0.22 -0.04 1.67 1.51 2ai6A20 ARG 78 HD2 -0.01 0.02 -0.13 -0.04 3.22 3.05 2ai6A20 ARG 78 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.07 2ai6A20 ILE 79 H 0.13 0.79 0.40 -0.55 8.25 9.02 2ai6A20 ILE 79 HA 0.04 0.32 1.09 -0.75 4.18 4.87 2ai6A20 ILE 79 HB 0.03 0.02 -0.08 -0.04 1.89 1.82 2ai6A20 ILE 79 HG12 -0.19 0.06 -0.17 -0.04 1.49 1.15 2ai6A20 ILE 79 HG13 -0.00 -0.11 -0.47 -0.04 1.21 0.59 2ai6A20 ILE 79 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.59 2ai6A20 ILE 79 HD13 -0.31 -0.00 -0.24 -0.04 0.88 0.29 2ai6A20 SER 80 H -0.02 0.63 0.37 -0.55 8.46 8.89 2ai6A20 SER 80 HA -0.01 0.20 1.05 -0.75 4.49 4.98 2ai6A20 SER 80 HB2 -0.13 -0.01 0.07 -0.04 3.95 3.84 2ai6A20 SER 80 HB3 -0.10 -0.03 0.06 -0.04 3.93 3.82 2ai6A20 HIS 81 H 0.02 0.76 0.32 -0.55 8.41 8.96 2ai6A20 HIS 81 HA -0.16 0.24 0.83 -0.75 4.63 4.78 2ai6A20 HIS 81 HB2 -0.17 0.04 -0.24 -0.04 3.26 2.85 2ai6A20 HIS 81 HB3 -0.06 -0.14 -0.06 -0.04 3.20 2.90 2ai6A20 HIS 81 HD2 0.02 -0.03 0.10 -0.04 6.97 7.02 2ai6A20 HIS 81 HE1 -0.00 -0.09 -0.03 -0.04 7.75 7.58 2ai6A20 GLN 82 H -0.07 0.21 0.23 -0.55 8.47 8.30 2ai6A20 GLN 82 HA -0.12 0.04 0.36 -0.75 4.36 3.89 2ai6A20 GLN 82 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.17 2ai6A20 GLN 82 HB3 -0.09 0.00 0.07 -0.04 2.02 1.97 2ai6A20 GLN 82 HG2 -0.07 0.01 0.01 -0.04 2.40 2.32 2ai6A20 GLN 82 HG3 -0.07 0.06 -0.03 -0.04 2.39 2.31 2ai6A20 GLN 82 HE21 -0.08 0.06 0.18 -0.04 6.97 7.10 2ai6A20 GLN 82 HE22 -0.05 0.02 0.06 -0.04 7.69 7.68 2ai6A20 SER 83 H -0.13 0.01 -0.43 -0.55 8.46 7.36 2ai6A20 SER 83 HA -0.10 0.09 0.39 -0.75 4.49 4.12 2ai6A20 SER 83 HB2 -0.11 -0.00 -0.10 -0.04 3.95 3.71 2ai6A20 SER 83 HB3 -0.08 0.06 -0.05 -0.04 3.93 3.82 2ai6A20 GLN 84 H -0.36 0.50 -0.21 -0.55 8.47 7.86 2ai6A20 GLN 84 HA -0.56 -0.00 0.35 -0.75 4.36 3.40 2ai6A20 GLN 84 HB2 -0.13 0.12 -0.04 -0.04 2.15 2.06 2ai6A20 GLN 84 HB3 -0.14 -0.04 0.18 -0.04 2.02 1.99 2ai6A20 GLN 84 HG2 -0.41 -0.03 0.08 -0.04 2.40 2.00 2ai6A20 GLN 84 HG3 -0.24 0.04 -0.05 -0.04 2.39 2.10 2ai6A20 GLN 84 HE21 -0.05 -0.12 0.02 -0.04 6.97 6.78 2ai6A20 GLN 84 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 2ai6A20 ASP 85 H -0.10 0.07 -0.25 -0.55 8.40 7.57 2ai6A20 ASP 85 HA -0.00 0.21 0.75 -0.75 4.63 4.84 2ai6A20 ASP 85 HB2 -0.04 0.21 -0.23 -0.04 2.71 2.62 2ai6A20 ASP 85 HB3 -0.03 -0.09 -0.06 -0.04 2.70 2.47 2ai6A20 LYS 86 H 0.10 0.18 -0.11 -0.55 8.42 8.03 2ai6A20 LYS 86 HA 0.21 0.05 0.27 -0.75 4.32 4.09 2ai6A20 LYS 86 HB2 0.10 0.00 -0.05 -0.04 1.87 1.88 2ai6A20 LYS 86 HB3 0.10 0.12 -0.14 -0.04 1.79 1.82 2ai6A20 LYS 86 HG2 0.13 0.01 0.06 -0.04 1.46 1.62 2ai6A20 LYS 86 HG3 0.19 -0.06 0.21 -0.04 1.46 1.75 2ai6A20 LYS 86 HD2 0.23 0.12 0.17 -0.04 1.69 2.18 2ai6A20 LYS 86 HD3 0.19 -0.11 0.11 -0.04 1.68 1.83 2ai6A20 LYS 86 HE2 0.13 -0.09 0.03 -0.04 2.99 3.02 2ai6A20 LYS 86 HE3 0.11 -0.03 0.04 -0.04 2.99 3.08 2ai6A20 LYS 87 H 0.10 0.04 -0.30 -0.55 8.42 7.70 2ai6A20 LYS 87 HA 0.03 0.25 0.69 -0.75 4.32 4.54 2ai6A20 LYS 87 HB2 0.05 0.11 -0.26 -0.04 1.87 1.73 2ai6A20 LYS 87 HB3 0.01 -0.06 -0.19 -0.04 1.79 1.52 2ai6A20 LYS 87 HG2 0.01 -0.03 -0.24 -0.04 1.46 1.15 2ai6A20 LYS 87 HG3 0.02 -0.02 -0.21 -0.04 1.46 1.21 2ai6A20 LYS 87 HD2 0.02 -0.01 -0.13 -0.04 1.69 1.53 2ai6A20 LYS 87 HD3 0.04 -0.04 -0.16 -0.04 1.68 1.49 2ai6A20 LYS 87 HE2 0.06 -0.02 -0.15 -0.04 2.99 2.84 2ai6A20 LYS 87 HE3 0.06 0.05 -0.08 -0.04 2.99 2.99 2ai6A20 ILE 88 H -0.10 0.45 0.23 -0.55 8.25 8.28 2ai6A20 ILE 88 HA -0.10 0.18 0.76 -0.75 4.18 4.27 2ai6A20 ILE 88 HB -0.23 -0.01 0.09 -0.04 1.89 1.70 2ai6A20 ILE 88 HG12 -0.40 0.15 -0.10 -0.04 1.49 1.10 2ai6A20 ILE 88 HG13 -0.15 -0.12 -0.08 -0.04 1.21 0.82 2ai6A20 ILE 88 HG23 -0.98 -0.02 -0.16 -0.04 0.93 -0.28 2ai6A20 ILE 88 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.51 2ai6A20 HIS 89 H -0.03 0.51 0.37 -0.55 8.41 8.72 2ai6A20 HIS 89 HA -0.05 0.21 0.86 -0.75 4.63 4.88 2ai6A20 HIS 89 HB2 -0.13 0.02 -0.20 -0.04 3.26 2.92 2ai6A20 HIS 89 HB3 -0.22 -0.07 -0.03 -0.04 3.20 2.83 2ai6A20 HIS 89 HD2 -0.42 -0.06 -0.30 -0.04 6.97 6.15 2ai6A20 HIS 89 HE1 -0.08 0.13 -0.29 -0.04 7.75 7.47 2ai6A20 VAL 90 H -0.53 0.43 0.31 -0.55 8.24 7.90 2ai6A20 VAL 90 HA -0.06 0.27 1.05 -0.75 4.13 4.64 2ai6A20 VAL 90 HB -0.11 -0.03 0.16 -0.04 2.12 2.10 2ai6A20 VAL 90 HG13 -0.32 -0.01 -0.11 -0.04 0.97 0.50 2ai6A20 VAL 90 HG23 -0.21 0.02 -0.22 -0.04 0.95 0.51 2ai6A20 TYR 91 H 0.17 0.68 0.39 -0.55 8.29 8.98 2ai6A20 TYR 91 HA -0.12 0.26 0.81 -0.75 4.56 4.75 2ai6A20 TYR 91 HB2 0.04 0.14 0.22 -0.04 3.06 3.43 2ai6A20 TYR 91 HB3 0.10 -0.02 -0.27 -0.04 2.98 2.74 2ai6A20 TYR 91 HD2 -0.00 0.08 -0.11 -0.04 7.15 7.09 2ai6A20 TYR 91 HE2 -0.07 -0.01 -0.16 -0.04 6.85 6.57 2ai6A20 GLY 92 H -0.02 0.67 0.34 -0.55 8.43 8.87 2ai6A20 GLY 92 HA2 -0.17 0.08 -0.10 -0.51 4.01 3.31 2ai6A20 GLY 92 HA3 -0.39 -0.00 0.47 -0.51 4.01 3.57 2ai6A20 TYR 93 H -0.38 0.28 0.18 -0.55 8.29 7.82 2ai6A20 TYR 93 HA 0.13 0.24 0.66 -0.75 4.56 4.84 2ai6A20 TYR 93 HB2 0.02 -0.04 -0.17 -0.04 3.06 2.83 2ai6A20 TYR 93 HB3 0.09 0.10 -0.09 -0.04 2.98 3.05 2ai6A20 TYR 93 HD2 0.03 0.11 -0.35 -0.04 7.15 6.90 2ai6A20 TYR 93 HE2 0.06 0.04 -0.01 -0.04 6.85 6.90 2ai6A20 SER 94 H 0.03 0.56 -0.13 -0.55 8.46 8.37 2ai6A20 SER 94 HA -0.96 0.08 0.61 -0.75 4.49 3.46 2ai6A20 SER 94 HB2 -0.56 0.03 0.07 -0.04 3.95 3.45 2ai6A20 SER 94 HB3 -0.11 0.23 0.13 -0.04 3.93 4.13 2ai6A20 MET 95 H -0.02 0.15 0.22 -0.55 8.47 8.27 2ai6A20 MET 95 HA 0.14 0.17 0.49 -0.75 4.52 4.56 2ai6A20 MET 95 HB2 0.07 0.06 0.17 -0.04 2.15 2.42 2ai6A20 MET 95 HB3 0.09 -0.08 0.12 -0.04 2.03 2.11 2ai6A20 MET 95 HG2 0.03 0.02 -0.01 -0.04 2.63 2.63 2ai6A20 MET 95 HG3 0.08 0.04 0.10 -0.04 2.56 2.74 2ai6A20 MET 95 HE3 0.04 0.01 0.04 -0.04 2.10 2.15 2ai6A20 ALA 96 H -0.17 -0.14 -0.22 -0.55 8.40 7.32 2ai6A20 ALA 96 HA -0.18 0.24 0.58 -0.75 4.34 4.23 2ai6A20 ALA 96 HB3 -0.67 -0.01 0.02 -0.04 1.41 0.71 2ai6A20 TYR 97 H -0.19 -0.17 -0.12 -0.55 8.29 7.26 2ai6A20 TYR 97 HA -0.05 0.27 0.72 -0.75 4.56 4.75 2ai6A20 TYR 97 HB2 -0.12 -0.13 -0.10 -0.04 3.06 2.67 2ai6A20 TYR 97 HB3 -0.12 0.19 -0.04 -0.04 2.98 2.97 2ai6A20 TYR 97 HD2 -0.06 0.09 -0.16 -0.04 7.15 6.97 2ai6A20 TYR 97 HE2 0.06 0.03 -0.21 -0.04 6.85 6.69 2ai6A20 GLY 98 H 0.03 0.24 -0.00 -0.55 8.43 8.15 2ai6A20 GLY 98 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 2ai6A20 GLY 98 HA3 0.01 0.19 0.55 -0.51 4.01 4.25 2ai6A20 PRO 99 HA 0.24 0.09 0.74 -0.51 4.44 5.00 2ai6A20 PRO 99 HB2 0.17 0.09 0.08 -0.04 2.28 2.57 2ai6A20 PRO 99 HB3 0.28 0.08 0.18 -0.04 2.02 2.52 2ai6A20 PRO 99 HG2 0.04 0.05 0.16 -0.04 2.03 2.24 2ai6A20 PRO 99 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 2ai6A20 PRO 99 HD2 -0.01 0.16 0.28 -0.04 3.68 4.06 2ai6A20 PRO 99 HD3 -0.03 0.09 0.21 -0.04 3.65 3.87 2ai6A20 ALA 100 H -0.16 0.27 0.21 -0.55 8.40 8.16 2ai6A20 ALA 100 HA -0.17 0.21 0.39 -0.75 4.34 4.02 2ai6A20 ALA 100 HB3 -0.30 -0.02 -0.31 -0.04 1.41 0.74 2ai6A20 GLN 101 H -0.20 0.18 -0.06 -0.55 8.47 7.85 2ai6A20 GLN 101 HA -0.22 0.19 0.65 -0.75 4.36 4.23 2ai6A20 GLN 101 HB2 -0.14 0.01 0.15 -0.04 2.15 2.13 2ai6A20 GLN 101 HB3 -0.16 -0.06 0.13 -0.04 2.02 1.89 2ai6A20 GLN 101 HG2 -0.07 0.04 0.02 -0.04 2.40 2.35 2ai6A20 GLN 101 HG3 -0.09 0.07 -0.02 -0.04 2.39 2.31 2ai6A20 GLN 101 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 2ai6A20 GLN 101 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.65 2ai6A20 HIS 102 H -0.54 0.64 -0.24 -0.55 8.41 7.72 2ai6A20 HIS 102 HA -0.22 -0.00 0.14 -0.75 4.63 3.79 2ai6A20 HIS 102 HB2 -0.45 0.05 -0.05 -0.04 3.26 2.77 2ai6A20 HIS 102 HB3 -0.19 0.00 -0.05 -0.04 3.20 2.92 2ai6A20 HIS 102 HD2 0.15 -0.06 -0.23 -0.04 6.97 6.79 2ai6A20 HIS 102 HE1 0.18 0.13 0.14 -0.04 7.75 8.15 2ai6A20 ALA 103 H -1.03 0.11 -0.53 -0.55 8.40 6.40 2ai6A20 ALA 103 HA -1.02 0.07 0.39 -0.75 4.34 3.03 2ai6A20 ALA 103 HB3 -0.31 0.03 -0.01 -0.04 1.41 1.08 2ai6A20 ILE 104 H -0.30 0.51 -0.22 -0.55 8.25 7.70 2ai6A20 ILE 104 HA -0.11 0.07 0.40 -0.75 4.18 3.78 2ai6A20 ILE 104 HB -0.11 0.05 0.04 -0.04 1.89 1.83 2ai6A20 ILE 104 HG12 -0.14 -0.05 0.07 -0.04 1.49 1.32 2ai6A20 ILE 104 HG13 -0.09 -0.02 0.02 -0.04 1.21 1.08 2ai6A20 ILE 104 HG23 -0.05 0.00 -0.13 -0.04 0.93 0.71 2ai6A20 ILE 104 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 2ai6A20 SER 105 H -0.18 0.13 -0.32 -0.55 8.46 7.54 2ai6A20 SER 105 HA -0.08 0.03 0.23 -0.75 4.49 3.92 2ai6A20 SER 105 HB2 -0.22 0.16 0.04 -0.04 3.95 3.90 2ai6A20 SER 105 HB3 -0.28 -0.00 -0.09 -0.04 3.93 3.52 2ai6A20 THR 106 H -0.24 0.42 -0.21 -0.55 8.28 7.70 2ai6A20 THR 106 HA -0.05 0.00 0.29 -0.75 4.39 3.88 2ai6A20 THR 106 HB 0.02 0.04 -0.08 -0.04 4.32 4.27 2ai6A20 THR 106 HG23 0.11 0.00 -0.28 -0.04 1.22 1.01 2ai6A20 GLU 107 H -0.10 0.47 -0.21 -0.55 8.60 8.21 2ai6A20 GLU 107 HA -0.00 0.03 0.32 -0.75 4.29 3.88 2ai6A20 GLU 107 HB2 -0.05 0.04 0.17 -0.04 2.09 2.21 2ai6A20 GLU 107 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.93 2ai6A20 GLU 107 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2ai6A20 GLU 107 HG3 -0.04 0.08 0.03 -0.04 2.34 2.37 2ai6A20 LYS 108 H -0.05 0.71 -0.04 -0.55 8.42 8.50 2ai6A20 LYS 108 HA -0.01 0.04 0.35 -0.75 4.32 3.95 2ai6A20 LYS 108 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 2ai6A20 LYS 108 HB3 -0.02 -0.03 -0.07 -0.04 1.79 1.64 2ai6A20 LYS 108 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 2ai6A20 LYS 108 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.27 2ai6A20 LYS 108 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 2ai6A20 LYS 108 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2ai6A20 LYS 108 HE2 -0.02 -0.08 0.03 -0.04 2.99 2.87 2ai6A20 LYS 108 HE3 -0.02 0.18 0.09 -0.04 2.99 3.20 2ai6A20 ILE 109 H -0.04 0.66 -0.08 -0.55 8.25 8.24 2ai6A20 ILE 109 HA -0.04 -0.01 0.40 -0.75 4.18 3.78 2ai6A20 ILE 109 HB -0.05 0.14 0.05 -0.04 1.89 1.99 2ai6A20 ILE 109 HG12 -0.05 -0.05 -0.08 -0.04 1.49 1.27 2ai6A20 ILE 109 HG13 -0.06 -0.03 -0.03 -0.04 1.21 1.05 2ai6A20 ILE 109 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 2ai6A20 ILE 109 HD13 -0.12 -0.03 -0.19 -0.04 0.88 0.50 2ai6A20 LYS 110 H 0.01 0.53 -0.21 -0.55 8.42 8.20 2ai6A20 LYS 110 HA 0.12 0.03 0.50 -0.75 4.32 4.22 2ai6A20 LYS 110 HB2 0.05 0.11 0.15 -0.04 1.87 2.13 2ai6A20 LYS 110 HB3 0.09 -0.04 0.04 -0.04 1.79 1.85 2ai6A20 LYS 110 HG2 0.12 -0.07 0.11 -0.04 1.46 1.57 2ai6A20 LYS 110 HG3 0.05 0.05 0.11 -0.04 1.46 1.63 2ai6A20 LYS 110 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 2ai6A20 LYS 110 HD3 0.08 -0.02 0.04 -0.04 1.68 1.74 2ai6A20 LYS 110 HE2 0.09 -0.12 0.15 -0.04 2.99 3.07 2ai6A20 LYS 110 HE3 0.07 0.06 0.13 -0.04 2.99 3.21 2ai6A20 ALA 111 H 0.03 0.46 -0.15 -0.55 8.40 8.19 2ai6A20 ALA 111 HA 0.04 0.01 0.44 -0.75 4.34 4.07 2ai6A20 ALA 111 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2ai6A20 LYS 112 H 0.01 0.53 -0.06 -0.55 8.42 8.36 2ai6A20 LYS 112 HA 0.02 0.02 0.45 -0.75 4.32 4.05 2ai6A20 LYS 112 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 2ai6A20 LYS 112 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 2ai6A20 LYS 112 HG2 -0.04 -0.08 -0.06 -0.04 1.46 1.24 2ai6A20 LYS 112 HG3 -0.02 0.06 -0.22 -0.04 1.46 1.24 2ai6A20 LYS 112 HD2 0.00 0.04 0.08 -0.04 1.69 1.77 2ai6A20 LYS 112 HD3 -0.01 -0.16 0.11 -0.04 1.68 1.58 2ai6A20 LYS 112 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 2ai6A20 LYS 112 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 2ai6A20 TYR 113 H 0.04 0.51 -0.15 -0.55 8.29 8.14 2ai6A20 TYR 113 HA -0.04 0.08 0.33 -0.75 4.56 4.17 2ai6A20 TYR 113 HB2 -0.01 0.18 -0.04 -0.04 3.06 3.15 2ai6A20 TYR 113 HB3 -0.03 0.02 0.15 -0.04 2.98 3.09 2ai6A20 TYR 113 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.07 2ai6A20 TYR 113 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 2ai6A20 PRO 114 HA -0.12 0.15 0.20 -0.51 4.44 4.17 2ai6A20 PRO 114 HB2 -0.28 0.01 -0.02 -0.04 2.28 1.95 2ai6A20 PRO 114 HB3 -0.14 0.01 0.01 -0.04 2.02 1.86 2ai6A20 PRO 114 HG2 -0.51 -0.07 0.02 -0.04 2.03 1.43 2ai6A20 PRO 114 HG3 -0.16 -0.04 -0.01 -0.04 2.03 1.78 2ai6A20 PRO 114 HD2 -0.31 0.23 0.17 -0.04 3.68 3.73 2ai6A20 PRO 114 HD3 -0.12 0.11 0.13 -0.04 3.65 3.73 2ai6A20 ASP 115 H -0.68 0.03 -0.23 -0.55 8.40 6.97 2ai6A20 ASP 115 HA -0.18 0.14 0.29 -0.75 4.63 4.12 2ai6A20 ASP 115 HB2 -0.35 0.15 0.03 -0.04 2.71 2.50 2ai6A20 ASP 115 HB3 -1.05 -0.10 -0.09 -0.04 2.70 1.42 2ai6A20 TYR 116 H -0.99 0.02 0.08 -0.55 8.29 6.84 2ai6A20 TYR 116 HA -0.19 0.22 0.75 -0.75 4.56 4.59 2ai6A20 TYR 116 HB2 -0.09 0.09 -0.41 -0.04 3.06 2.61 2ai6A20 TYR 116 HB3 -0.05 -0.05 -0.34 -0.04 2.98 2.49 2ai6A20 TYR 116 HD2 -0.22 0.07 -0.24 -0.04 7.15 6.72 2ai6A20 TYR 116 HE2 -0.34 0.00 -0.12 -0.04 6.85 6.35 2ai6A20 GLU 117 H 0.11 0.55 0.31 -0.55 8.60 9.02 2ai6A20 GLU 117 HA 0.04 0.15 0.70 -0.75 4.29 4.43 2ai6A20 GLU 117 HB2 0.25 0.04 0.18 -0.04 2.09 2.52 2ai6A20 GLU 117 HB3 0.11 0.02 0.15 -0.04 1.99 2.23 2ai6A20 GLU 117 HG2 0.09 0.02 0.15 -0.04 2.34 2.56 2ai6A20 GLU 117 HG3 0.15 0.03 0.17 -0.04 2.34 2.66 2ai6A20 VAL 118 H 0.06 0.31 0.24 -0.55 8.24 8.30 2ai6A20 VAL 118 HA -0.02 0.16 0.84 -0.75 4.13 4.36 2ai6A20 VAL 118 HB -0.01 0.07 -0.35 -0.04 2.12 1.79 2ai6A20 VAL 118 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 2ai6A20 VAL 118 HG23 -0.07 -0.03 -0.20 -0.04 0.95 0.61 2ai6A20 THR 119 H 0.00 0.36 0.31 -0.55 8.28 8.41 2ai6A20 THR 119 HA 0.13 0.14 0.65 -0.75 4.39 4.56 2ai6A20 THR 119 HB 0.18 -0.00 0.15 -0.04 4.32 4.60 2ai6A20 THR 119 HG23 0.09 0.02 -0.08 -0.04 1.22 1.20 2ai6A20 TRP 120 H 0.11 0.30 0.24 -0.55 7.97 8.09 2ai6A20 TRP 120 HA -0.75 0.13 0.78 -0.75 4.62 4.02 2ai6A20 TRP 120 HB2 -0.15 0.11 0.13 -0.04 3.23 3.28 2ai6A20 TRP 120 HB3 -0.14 0.01 -0.16 -0.04 3.23 2.89 2ai6A20 TRP 120 HD1 -0.03 -0.01 -0.06 -0.04 7.22 7.08 2ai6A20 TRP 120 HE1 0.01 0.05 -0.05 -0.04 10.20 10.17 2ai6A20 TRP 120 HE3 0.07 0.19 -0.29 -0.04 7.59 7.52 2ai6A20 TRP 120 HZ2 0.03 0.05 -0.05 -0.04 7.44 7.44 2ai6A20 TRP 120 HZ3 0.15 0.08 -0.06 -0.04 7.13 7.26 2ai6A20 TRP 120 HH2 0.06 0.06 -0.03 -0.04 7.19 7.24 2ai6A20 ALA 121 H 0.06 0.62 0.39 -0.55 8.40 8.92 2ai6A20 ALA 121 HA -0.49 0.11 0.58 -0.75 4.34 3.78 2ai6A20 ALA 121 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 2ai6A20 ASN 122 H -0.38 0.19 0.06 -0.55 8.53 7.86 2ai6A20 ASN 122 HA 0.33 0.15 0.62 -0.75 4.76 5.10 2ai6A20 ASN 122 HB2 -0.34 -0.03 0.09 -0.04 2.88 2.56 2ai6A20 ASN 122 HB3 -0.11 0.02 0.18 -0.04 2.79 2.84 2ai6A20 ASN 122 HD21 0.06 -0.01 0.08 -0.04 7.03 7.12 2ai6A20 ASN 122 HD22 0.13 0.03 0.06 -0.04 7.74 7.92 2ai6A20 ASP 123 H 0.14 0.46 -0.32 -0.55 8.40 8.14 2ai6A20 ASP 123 HA 0.13 0.20 0.65 -0.75 4.63 4.86 2ai6A20 ASP 123 HB2 0.04 0.03 -0.30 -0.04 2.71 2.45 2ai6A20 ASP 123 HB3 0.09 -0.02 -0.11 -0.04 2.70 2.62 2ai6A20 GLY 124 H 0.15 0.15 0.13 -0.55 8.43 8.31 2ai6A20 GLY 124 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 2ai6A20 GLY 124 HA3 -0.04 0.08 0.66 -0.51 4.01 4.19 2ai6A20 TYR 125 H -0.44 0.10 0.06 -0.55 8.29 7.45 2ai6A20 TYR 125 HA -0.49 0.12 0.34 -0.75 4.56 3.77 2ai6A20 TYR 125 HB2 -0.10 0.05 0.07 -0.04 3.06 3.04 2ai6A20 TYR 125 HB3 0.14 0.12 -0.09 -0.04 2.98 3.12 2ai6A20 TYR 125 HD2 -0.01 -0.01 -0.08 -0.04 7.15 7.01 2ai6A20 TYR 125 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83