============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 11 1.000 6.960 12.413 25.892 -99.200 -91.000 TYR 17 0.840 3.328 14.570 29.450 -99.200 -91.000 TYR 70 0.840 4.352 1.585 34.122 -99.200 -91.000 TRP 77 1.040 13.299 -7.974 43.007 -99.200 -91.000 TRP6 77 1.020 12.991 -7.606 45.319 -99.200 -91.000 HIS 84 0.900 8.420 2.853 46.510 -99.200 -91.000 PHE 88 1.000 7.275 7.344 48.184 -99.200 -91.000 TYR 117 0.840 -7.731 12.502 49.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i7tA1 SER 4 HA -0.00 -0.10 0.26 -0.75 4.49 3.89 3i7tA1 SER 4 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 3i7tA1 SER 4 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 3i7tA1 ARG 5 H -0.00 0.07 0.15 -0.55 8.46 8.12 3i7tA1 ARG 5 HA -0.01 0.40 0.89 -0.75 4.34 4.87 3i7tA1 ARG 5 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.85 3i7tA1 ARG 5 HB3 -0.00 -0.07 0.13 -0.04 1.80 1.82 3i7tA1 ARG 5 HG2 0.00 -0.05 -0.27 -0.04 1.67 1.32 3i7tA1 ARG 5 HG3 0.00 0.10 -0.04 -0.04 1.67 1.69 3i7tA1 ARG 5 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 3i7tA1 ARG 5 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 3i7tA1 THR 6 H -0.00 0.66 0.44 -0.55 8.28 8.84 3i7tA1 THR 6 HA -0.00 0.14 1.00 -0.75 4.39 4.76 3i7tA1 THR 6 HB -0.00 0.02 0.04 -0.04 4.32 4.34 3i7tA1 THR 6 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 3i7tA1 MET 7 H -0.00 0.23 0.23 -0.55 8.47 8.38 3i7tA1 MET 7 HA 0.01 0.33 1.13 -0.75 4.52 5.23 3i7tA1 MET 7 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 3i7tA1 MET 7 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 3i7tA1 MET 7 HG2 0.01 0.10 -0.20 -0.04 2.63 2.49 3i7tA1 MET 7 HG3 -0.00 -0.06 -0.41 -0.04 2.56 2.05 3i7tA1 MET 7 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.98 3i7tA1 VAL 8 H 0.01 0.63 0.38 -0.55 8.24 8.71 3i7tA1 VAL 8 HA -0.00 0.21 0.97 -0.75 4.13 4.55 3i7tA1 VAL 8 HB 0.02 -0.16 0.15 -0.04 2.12 2.08 3i7tA1 VAL 8 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3i7tA1 VAL 8 HG23 0.01 0.08 -0.28 -0.04 0.95 0.72 3i7tA1 SER 9 H -0.01 0.32 0.24 -0.55 8.46 8.46 3i7tA1 SER 9 HA -0.06 0.03 1.01 -0.75 4.49 4.72 3i7tA1 SER 9 HB2 -0.06 0.10 0.03 -0.04 3.95 3.98 3i7tA1 SER 9 HB3 -0.03 0.10 0.10 -0.04 3.93 4.06 3i7tA1 SER 10 H -0.05 0.08 0.22 -0.55 8.46 8.16 3i7tA1 SER 10 HA -0.00 0.31 0.91 -0.75 4.49 4.96 3i7tA1 SER 10 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 3i7tA1 SER 10 HB3 0.01 0.07 0.05 -0.04 3.93 4.03 3i7tA1 GLY 11 H -0.04 0.02 0.02 -0.55 8.43 7.88 3i7tA1 GLY 11 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 3i7tA1 GLY 11 HA3 -0.01 0.19 0.52 -0.51 4.01 4.20 3i7tA1 SER 12 H -0.01 -0.08 -0.20 -0.55 8.46 7.62 3i7tA1 SER 12 HA 0.03 0.18 0.39 -0.75 4.49 4.33 3i7tA1 SER 12 HB2 0.08 -0.01 0.12 -0.04 3.95 4.10 3i7tA1 SER 12 HB3 0.04 0.12 0.05 -0.04 3.93 4.11 3i7tA1 GLU 13 H 0.06 0.19 0.19 -0.55 8.60 8.50 3i7tA1 GLU 13 HA 0.03 0.18 0.51 -0.75 4.29 4.25 3i7tA1 GLU 13 HB2 0.05 0.04 0.17 -0.04 2.09 2.31 3i7tA1 GLU 13 HB3 0.09 0.01 0.00 -0.04 1.99 2.05 3i7tA1 GLU 13 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3i7tA1 GLU 13 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 3i7tA1 PHE 14 H 0.23 0.08 -0.11 -0.55 8.34 7.99 3i7tA1 PHE 14 HA 0.07 0.12 0.39 -0.75 4.62 4.45 3i7tA1 PHE 14 HB2 0.07 0.01 0.08 -0.04 3.15 3.26 3i7tA1 PHE 14 HB3 0.11 -0.03 0.01 -0.04 3.06 3.12 3i7tA1 PHE 14 HD2 0.21 -0.00 -0.06 -0.04 7.28 7.39 3i7tA1 PHE 14 HE2 -0.03 0.05 -0.05 -0.04 7.38 7.30 3i7tA1 PHE 14 HZ -0.04 0.03 -0.05 -0.04 7.32 7.23 3i7tA1 GLU 15 H 0.01 0.05 -0.32 -0.55 8.60 7.80 3i7tA1 GLU 15 HA -0.71 0.08 0.42 -0.75 4.29 3.34 3i7tA1 GLU 15 HB2 -0.19 0.02 0.09 -0.04 2.09 1.97 3i7tA1 GLU 15 HB3 -0.36 0.17 0.09 -0.04 1.99 1.85 3i7tA1 GLU 15 HG2 -1.35 0.20 -0.09 -0.04 2.34 1.06 3i7tA1 GLU 15 HG3 -0.52 -0.08 -0.05 -0.04 2.34 1.65 3i7tA1 SER 16 H -0.05 0.14 -0.46 -0.55 8.46 7.55 3i7tA1 SER 16 HA -0.06 0.04 0.44 -0.75 4.49 4.15 3i7tA1 SER 16 HB2 -0.02 0.00 0.15 -0.04 3.95 4.05 3i7tA1 SER 16 HB3 0.00 0.31 0.31 -0.04 3.93 4.50 3i7tA1 ALA 17 H -0.02 0.61 0.12 -0.55 8.40 8.56 3i7tA1 ALA 17 HA -0.02 0.06 0.40 -0.75 4.34 4.02 3i7tA1 ALA 17 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 3i7tA1 VAL 18 H -0.14 0.37 -0.27 -0.55 8.24 7.65 3i7tA1 VAL 18 HA -0.08 0.15 0.69 -0.75 4.13 4.13 3i7tA1 VAL 18 HB -0.14 0.02 -0.02 -0.04 2.12 1.93 3i7tA1 VAL 18 HG13 -0.14 -0.00 -0.09 -0.04 0.97 0.70 3i7tA1 VAL 18 HG23 -0.52 -0.03 -0.08 -0.04 0.95 0.28 3i7tA1 GLY 19 H -0.05 0.37 -0.13 -0.55 8.43 8.07 3i7tA1 GLY 19 HA2 -0.04 0.04 0.38 -0.51 4.01 3.88 3i7tA1 GLY 19 HA3 -0.01 0.03 0.46 -0.51 4.01 3.98 3i7tA1 TYR 20 H -0.15 0.32 0.23 -0.55 8.29 8.13 3i7tA1 TYR 20 HA -0.03 0.14 0.60 -0.75 4.56 4.52 3i7tA1 TYR 20 HB2 -0.02 0.00 0.07 -0.04 3.06 3.07 3i7tA1 TYR 20 HB3 -0.07 0.11 -0.35 -0.04 2.98 2.63 3i7tA1 TYR 20 HD2 -0.11 0.17 -0.19 -0.04 7.15 6.97 3i7tA1 TYR 20 HE2 -0.23 0.01 -0.29 -0.04 6.85 6.31 3i7tA1 SER 21 H 0.15 0.20 0.11 -0.55 8.46 8.37 3i7tA1 SER 21 HA -0.13 0.10 0.95 -0.75 4.49 4.66 3i7tA1 SER 21 HB2 0.05 0.00 -0.06 -0.04 3.95 3.90 3i7tA1 SER 21 HB3 0.01 0.11 0.12 -0.04 3.93 4.13 3i7tA1 ARG 22 H -0.03 0.41 0.40 -0.55 8.46 8.69 3i7tA1 ARG 22 HA 0.16 0.03 0.60 -0.75 4.34 4.38 3i7tA1 ARG 22 HB2 0.02 0.09 -0.02 -0.04 1.90 1.96 3i7tA1 ARG 22 HB3 0.06 0.04 -0.02 -0.04 1.80 1.84 3i7tA1 ARG 22 HG2 -0.02 -0.14 0.08 -0.04 1.67 1.56 3i7tA1 ARG 22 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 3i7tA1 ARG 22 HD2 0.17 0.04 0.02 -0.04 3.22 3.41 3i7tA1 ARG 22 HD3 0.09 -0.08 0.01 -0.04 3.22 3.20 3i7tA1 ALA 23 H 0.03 0.26 0.19 -0.55 8.40 8.34 3i7tA1 ALA 23 HA 0.06 0.35 0.83 -0.75 4.34 4.82 3i7tA1 ALA 23 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 3i7tA1 VAL 24 H 0.03 0.59 0.33 -0.55 8.24 8.65 3i7tA1 VAL 24 HA 0.01 0.28 1.02 -0.75 4.13 4.69 3i7tA1 VAL 24 HB 0.03 -0.06 0.08 -0.04 2.12 2.12 3i7tA1 VAL 24 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 3i7tA1 VAL 24 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.73 3i7tA1 ARG 25 H 0.00 0.66 0.36 -0.55 8.46 8.93 3i7tA1 ARG 25 HA -0.01 0.37 1.07 -0.75 4.34 5.01 3i7tA1 ARG 25 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.88 3i7tA1 ARG 25 HB3 -0.01 -0.11 0.17 -0.04 1.80 1.81 3i7tA1 ARG 25 HG2 -0.02 -0.09 -0.24 -0.04 1.67 1.27 3i7tA1 ARG 25 HG3 -0.04 0.18 -0.14 -0.04 1.67 1.64 3i7tA1 ARG 25 HD2 -0.02 0.29 -0.00 -0.04 3.22 3.45 3i7tA1 ARG 25 HD3 -0.02 -0.15 -0.05 -0.04 3.22 2.97 3i7tA1 ILE 26 H -0.02 0.44 0.18 -0.55 8.25 8.30 3i7tA1 ILE 26 HA -0.02 0.32 0.47 -0.75 4.18 4.21 3i7tA1 ILE 26 HB -0.01 -0.07 -0.07 -0.04 1.89 1.70 3i7tA1 ILE 26 HG12 -0.00 -0.03 -0.09 -0.04 1.49 1.33 3i7tA1 ILE 26 HG13 -0.00 -0.00 -0.53 -0.04 1.21 0.64 3i7tA1 ILE 26 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3i7tA1 ILE 26 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 3i7tA1 GLY 27 H -0.03 0.23 0.13 -0.55 8.43 8.21 3i7tA1 GLY 27 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 3i7tA1 GLY 27 HA3 -0.05 0.02 0.67 -0.51 4.01 4.14 3i7tA1 PRO 28 HA -0.20 0.20 0.54 -0.51 4.44 4.46 3i7tA1 PRO 28 HB2 -1.09 -0.06 0.09 -0.04 2.28 1.18 3i7tA1 PRO 28 HB3 -0.33 0.02 0.08 -0.04 2.02 1.75 3i7tA1 PRO 28 HG2 -0.65 0.04 0.05 -0.04 2.03 1.42 3i7tA1 PRO 28 HG3 -0.21 0.02 0.09 -0.04 2.03 1.89 3i7tA1 PRO 28 HD2 -0.13 0.09 0.30 -0.04 3.68 3.90 3i7tA1 PRO 28 HD3 -0.09 0.06 0.30 -0.04 3.65 3.87 3i7tA1 LEU 29 H -0.14 0.22 -0.03 -0.55 8.37 7.87 3i7tA1 LEU 29 HA -0.07 0.17 0.75 -0.75 4.35 4.45 3i7tA1 LEU 29 HB2 -0.02 -0.07 0.16 -0.04 1.64 1.67 3i7tA1 LEU 29 HB3 -0.02 0.07 0.18 -0.04 1.64 1.82 3i7tA1 LEU 29 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 3i7tA1 LEU 29 HD13 0.06 0.06 0.08 -0.04 0.93 1.10 3i7tA1 LEU 29 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 3i7tA1 VAL 30 H -0.00 0.56 0.28 -0.55 8.24 8.53 3i7tA1 VAL 30 HA 0.00 0.32 0.88 -0.75 4.13 4.58 3i7tA1 VAL 30 HB 0.02 -0.12 0.03 -0.04 2.12 2.01 3i7tA1 VAL 30 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.68 3i7tA1 VAL 30 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.69 3i7tA1 VAL 31 H 0.02 0.55 0.30 -0.55 8.24 8.56 3i7tA1 VAL 31 HA 0.04 0.21 1.17 -0.75 4.13 4.79 3i7tA1 VAL 31 HB 0.04 0.03 0.08 -0.04 2.12 2.22 3i7tA1 VAL 31 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 3i7tA1 VAL 31 HG23 0.03 0.00 0.03 -0.04 0.95 0.98 3i7tA1 VAL 32 H 0.05 0.64 0.38 -0.55 8.24 8.76 3i7tA1 VAL 32 HA 0.07 0.24 1.13 -0.75 4.13 4.82 3i7tA1 VAL 32 HB 0.07 -0.11 0.18 -0.04 2.12 2.22 3i7tA1 VAL 32 HG13 0.08 0.05 0.03 -0.04 0.97 1.09 3i7tA1 VAL 32 HG23 0.06 -0.00 -0.25 -0.04 0.95 0.71 3i7tA1 ALA 33 H 0.11 0.71 0.32 -0.55 8.40 8.99 3i7tA1 ALA 33 HA 0.07 -0.04 0.46 -0.75 4.34 4.08 3i7tA1 ALA 33 HB3 0.19 0.04 0.14 -0.04 1.41 1.74 3i7tA1 GLY 34 H 0.03 0.05 0.14 -0.55 8.43 8.11 3i7tA1 GLY 34 HA2 0.11 0.09 0.35 -0.51 4.01 4.05 3i7tA1 GLY 34 HA3 0.07 -0.07 0.24 -0.51 4.01 3.74 3i7tA1 THR 35 H 0.10 0.45 0.31 -0.55 8.28 8.59 3i7tA1 THR 35 HA 0.09 0.12 1.06 -0.75 4.39 4.90 3i7tA1 THR 35 HB 0.08 -0.01 0.22 -0.04 4.32 4.57 3i7tA1 THR 35 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.24 3i7tA1 THR 36 H 0.05 0.13 0.17 -0.55 8.28 8.07 3i7tA1 THR 36 HA 0.04 0.30 1.09 -0.75 4.39 5.07 3i7tA1 THR 36 HB 0.01 -0.04 0.20 -0.04 4.32 4.45 3i7tA1 THR 36 HG23 0.00 0.01 -0.06 -0.04 1.22 1.14 3i7tA1 GLY 37 H 0.02 0.18 0.23 -0.55 8.43 8.31 3i7tA1 GLY 37 HA2 0.02 0.17 0.90 -0.51 4.01 4.59 3i7tA1 GLY 37 HA3 0.02 0.18 0.33 -0.51 4.01 4.04 3i7tA1 SER 38 H 0.01 0.11 0.13 -0.55 8.46 8.17 3i7tA1 SER 38 HA 0.00 0.14 0.69 -0.75 4.49 4.57 3i7tA1 SER 38 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 3i7tA1 SER 38 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 3i7tA1 GLY 39 H 0.00 0.12 0.07 -0.55 8.43 8.07 3i7tA1 GLY 39 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 3i7tA1 GLY 39 HA3 0.00 0.16 0.73 -0.51 4.01 4.40 3i7tA1 ASP 40 H 0.00 0.09 0.16 -0.55 8.40 8.11 3i7tA1 ASP 40 HA -0.00 0.19 0.46 -0.75 4.63 4.53 3i7tA1 ASP 40 HB2 -0.00 0.00 0.10 -0.04 2.71 2.77 3i7tA1 ASP 40 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.72 3i7tA1 ASP 41 H 0.00 -0.01 0.01 -0.55 8.40 7.85 3i7tA1 ASP 41 HA 0.00 0.36 0.98 -0.75 4.63 5.22 3i7tA1 ASP 41 HB2 -0.00 0.08 -0.13 -0.04 2.71 2.62 3i7tA1 ASP 41 HB3 -0.00 -0.11 0.01 -0.04 2.70 2.56 3i7tA1 ILE 42 H 0.00 0.22 0.14 -0.55 8.25 8.06 3i7tA1 ILE 42 HA 0.02 0.09 0.11 -0.75 4.18 3.64 3i7tA1 ILE 42 HB 0.01 0.05 0.13 -0.04 1.89 2.05 3i7tA1 ILE 42 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.40 3i7tA1 ILE 42 HG13 0.03 -0.00 -0.08 -0.04 1.21 1.11 3i7tA1 ILE 42 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 3i7tA1 ILE 42 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 3i7tA1 ALA 43 H -0.00 0.07 -0.16 -0.55 8.40 7.77 3i7tA1 ALA 43 HA 0.01 0.15 0.36 -0.75 4.34 4.10 3i7tA1 ALA 43 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 3i7tA1 ALA 44 H 0.00 0.05 -0.15 -0.55 8.40 7.75 3i7tA1 ALA 44 HA 0.00 0.07 0.39 -0.75 4.34 4.06 3i7tA1 ALA 44 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 3i7tA1 GLN 45 H 0.01 0.45 -0.25 -0.55 8.47 8.14 3i7tA1 GLN 45 HA 0.02 0.25 0.34 -0.75 4.36 4.21 3i7tA1 GLN 45 HB2 0.02 0.00 -0.02 -0.04 2.15 2.11 3i7tA1 GLN 45 HB3 0.02 -0.09 -0.01 -0.04 2.02 1.90 3i7tA1 GLN 45 HG2 0.01 0.12 -0.46 -0.04 2.40 2.03 3i7tA1 GLN 45 HG3 0.01 -0.03 -0.37 -0.04 2.39 1.95 3i7tA1 GLN 45 HE21 0.00 0.45 0.16 -0.04 6.97 7.54 3i7tA1 GLN 45 HE22 0.00 0.36 -0.05 -0.04 7.69 7.95 3i7tA1 THR 46 H 0.03 0.59 -0.12 -0.55 8.28 8.23 3i7tA1 THR 46 HA 0.06 0.03 0.48 -0.75 4.39 4.20 3i7tA1 THR 46 HB 0.04 0.09 0.15 -0.04 4.32 4.56 3i7tA1 THR 46 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 3i7tA1 ARG 47 H 0.02 0.54 -0.07 -0.55 8.46 8.40 3i7tA1 ARG 47 HA 0.01 0.05 0.38 -0.75 4.34 4.03 3i7tA1 ARG 47 HB2 0.01 0.08 0.17 -0.04 1.90 2.12 3i7tA1 ARG 47 HB3 -0.00 -0.02 0.02 -0.04 1.80 1.76 3i7tA1 ARG 47 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 3i7tA1 ARG 47 HG3 0.01 0.11 0.06 -0.04 1.67 1.81 3i7tA1 ARG 47 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 3i7tA1 ARG 47 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3i7tA1 ASP 48 H 0.02 0.56 -0.17 -0.55 8.40 8.27 3i7tA1 ASP 48 HA 0.01 0.01 0.43 -0.75 4.63 4.33 3i7tA1 ASP 48 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 3i7tA1 ASP 48 HB3 0.02 -0.00 0.20 -0.04 2.70 2.87 3i7tA1 ALA 49 H 0.03 0.58 -0.21 -0.55 8.40 8.26 3i7tA1 ALA 49 HA 0.04 0.11 0.29 -0.75 4.34 4.04 3i7tA1 ALA 49 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 3i7tA1 LEU 50 H 0.04 0.51 -0.27 -0.55 8.37 8.11 3i7tA1 LEU 50 HA 0.07 0.04 0.42 -0.75 4.35 4.12 3i7tA1 LEU 50 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 3i7tA1 LEU 50 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.53 3i7tA1 LEU 50 HG 0.09 0.12 -0.00 -0.04 1.64 1.80 3i7tA1 LEU 50 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 3i7tA1 LEU 50 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 3i7tA1 ARG 51 H 0.01 0.50 -0.11 -0.55 8.46 8.31 3i7tA1 ARG 51 HA -0.01 0.03 0.53 -0.75 4.34 4.13 3i7tA1 ARG 51 HB2 -0.00 0.07 0.13 -0.04 1.90 2.06 3i7tA1 ARG 51 HB3 0.01 0.07 0.13 -0.04 1.80 1.97 3i7tA1 ARG 51 HG2 -0.00 -0.05 0.02 -0.04 1.67 1.60 3i7tA1 ARG 51 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 3i7tA1 ARG 51 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3i7tA1 ARG 51 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3i7tA1 ARG 52 H 0.03 0.53 -0.19 -0.55 8.46 8.28 3i7tA1 ARG 52 HA 0.03 -0.01 0.49 -0.75 4.34 4.09 3i7tA1 ARG 52 HB2 0.04 0.17 0.16 -0.04 1.90 2.23 3i7tA1 ARG 52 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 3i7tA1 ARG 52 HG2 0.03 -0.08 0.06 -0.04 1.67 1.63 3i7tA1 ARG 52 HG3 0.02 0.07 0.11 -0.04 1.67 1.83 3i7tA1 ARG 52 HD2 0.04 0.20 0.08 -0.04 3.22 3.49 3i7tA1 ARG 52 HD3 0.04 -0.08 0.06 -0.04 3.22 3.19 3i7tA1 ILE 53 H 0.05 0.54 -0.12 -0.55 8.25 8.17 3i7tA1 ILE 53 HA 0.06 0.03 0.52 -0.75 4.18 4.04 3i7tA1 ILE 53 HB 0.08 0.08 0.14 -0.04 1.89 2.15 3i7tA1 ILE 53 HG12 0.08 0.01 -0.00 -0.04 1.49 1.54 3i7tA1 ILE 53 HG13 0.08 0.10 0.09 -0.04 1.21 1.43 3i7tA1 ILE 53 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.79 3i7tA1 ILE 53 HD13 0.11 0.01 -0.16 -0.04 0.88 0.79 3i7tA1 GLU 54 H 0.02 0.56 -0.19 -0.55 8.60 8.45 3i7tA1 GLU 54 HA 0.02 -0.02 0.38 -0.75 4.29 3.92 3i7tA1 GLU 54 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 3i7tA1 GLU 54 HB3 -0.01 0.16 0.17 -0.04 1.99 2.27 3i7tA1 GLU 54 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 3i7tA1 GLU 54 HG3 -0.01 -0.11 0.07 -0.04 2.34 2.25 3i7tA1 ILE 55 H 0.02 0.52 -0.13 -0.55 8.25 8.10 3i7tA1 ILE 55 HA 0.01 0.00 0.36 -0.75 4.18 3.80 3i7tA1 ILE 55 HB 0.02 0.09 0.17 -0.04 1.89 2.13 3i7tA1 ILE 55 HG12 0.01 -0.05 0.03 -0.04 1.49 1.44 3i7tA1 ILE 55 HG13 0.01 0.27 0.11 -0.04 1.21 1.56 3i7tA1 ILE 55 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 3i7tA1 ILE 55 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3i7tA1 ALA 56 H 0.03 0.60 -0.21 -0.55 8.40 8.27 3i7tA1 ALA 56 HA 0.02 -0.03 0.34 -0.75 4.34 3.92 3i7tA1 ALA 56 HB3 0.04 -0.00 -0.01 -0.04 1.41 1.40 3i7tA1 LEU 57 H 0.04 0.73 -0.11 -0.55 8.37 8.47 3i7tA1 LEU 57 HA 0.03 0.00 0.26 -0.75 4.35 3.88 3i7tA1 LEU 57 HB2 0.03 0.07 0.03 -0.04 1.64 1.74 3i7tA1 LEU 57 HB3 0.03 -0.06 -0.44 -0.04 1.64 1.13 3i7tA1 LEU 57 HG 0.06 0.17 -0.09 -0.04 1.64 1.73 3i7tA1 LEU 57 HD13 0.08 -0.02 -0.35 -0.04 0.93 0.60 3i7tA1 LEU 57 HD23 0.05 -0.02 -0.23 -0.04 0.89 0.65 3i7tA1 GLY 58 H 0.02 0.62 -0.19 -0.55 8.43 8.34 3i7tA1 GLY 58 HA2 0.01 0.16 0.40 -0.51 4.01 4.07 3i7tA1 GLY 58 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 3i7tA1 GLN 59 H 0.01 0.50 -0.20 -0.55 8.47 8.24 3i7tA1 GLN 59 HA 0.00 0.04 0.62 -0.75 4.36 4.27 3i7tA1 GLN 59 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 3i7tA1 GLN 59 HB3 0.00 -0.08 0.11 -0.04 2.02 2.01 3i7tA1 GLN 59 HG2 0.00 -0.05 0.05 -0.04 2.40 2.37 3i7tA1 GLN 59 HG3 0.01 0.11 0.07 -0.04 2.39 2.54 3i7tA1 GLN 59 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 3i7tA1 GLN 59 HE22 0.00 0.00 0.06 -0.04 7.69 7.71 3i7tA1 ALA 60 H 0.01 0.40 -0.53 -0.55 8.40 7.73 3i7tA1 ALA 60 HA 0.00 0.10 0.70 -0.75 4.34 4.39 3i7tA1 ALA 60 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.30 3i7tA1 GLY 61 H 0.00 0.38 -0.37 -0.55 8.43 7.91 3i7tA1 GLY 61 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 3i7tA1 GLY 61 HA3 -0.00 0.01 0.36 -0.51 4.01 3.87 3i7tA1 ALA 62 H 0.01 0.59 -0.17 -0.55 8.40 8.29 3i7tA1 ALA 62 HA 0.01 0.14 0.80 -0.75 4.34 4.54 3i7tA1 ALA 62 HB3 0.02 0.03 -0.16 -0.04 1.41 1.25 3i7tA1 THR 63 H 0.03 0.19 0.09 -0.55 8.28 8.04 3i7tA1 THR 63 HA 0.02 0.25 0.81 -0.75 4.39 4.72 3i7tA1 THR 63 HB 0.01 -0.05 0.14 -0.04 4.32 4.37 3i7tA1 THR 63 HG23 0.01 0.05 -0.20 -0.04 1.22 1.03 3i7tA1 LEU 64 H 0.01 0.19 0.13 -0.55 8.37 8.15 3i7tA1 LEU 64 HA 0.14 0.11 0.48 -0.75 4.35 4.33 3i7tA1 LEU 64 HB2 -0.07 -0.02 0.12 -0.04 1.64 1.63 3i7tA1 LEU 64 HB3 -0.14 0.09 0.03 -0.04 1.64 1.59 3i7tA1 LEU 64 HG -0.04 -0.06 0.09 -0.04 1.64 1.60 3i7tA1 LEU 64 HD13 -0.25 0.02 0.04 -0.04 0.93 0.70 3i7tA1 LEU 64 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 3i7tA1 ALA 65 H 0.04 0.03 -0.23 -0.55 8.40 7.69 3i7tA1 ALA 65 HA 0.09 0.12 0.44 -0.75 4.34 4.24 3i7tA1 ALA 65 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 3i7tA1 ASP 66 H 0.08 0.36 -0.58 -0.55 8.40 7.72 3i7tA1 ASP 66 HA 0.08 0.22 0.82 -0.75 4.63 5.00 3i7tA1 ASP 66 HB2 0.06 0.07 0.03 -0.04 2.71 2.83 3i7tA1 ASP 66 HB3 0.07 0.04 -0.02 -0.04 2.70 2.75 3i7tA1 VAL 67 H 0.12 0.35 -0.16 -0.55 8.24 8.01 3i7tA1 VAL 67 HA 0.05 0.04 0.58 -0.75 4.13 4.05 3i7tA1 VAL 67 HB 0.19 0.16 0.18 -0.04 2.12 2.60 3i7tA1 VAL 67 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 3i7tA1 VAL 67 HG23 0.16 -0.03 -0.03 -0.04 0.95 1.02 3i7tA1 VAL 68 H 0.02 0.50 0.51 -0.55 8.24 8.71 3i7tA1 VAL 68 HA -0.02 0.26 0.97 -0.75 4.13 4.59 3i7tA1 VAL 68 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 3i7tA1 VAL 68 HG13 0.02 0.04 -0.02 -0.04 0.97 0.98 3i7tA1 VAL 68 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 3i7tA1 ARG 69 H -0.03 0.37 0.33 -0.55 8.46 8.57 3i7tA1 ARG 69 HA -0.07 0.32 0.84 -0.75 4.34 4.68 3i7tA1 ARG 69 HB2 -0.03 0.04 -0.07 -0.04 1.90 1.80 3i7tA1 ARG 69 HB3 -0.02 -0.11 0.06 -0.04 1.80 1.69 3i7tA1 ARG 69 HG2 -0.04 -0.01 -0.45 -0.04 1.67 1.13 3i7tA1 ARG 69 HG3 -0.05 0.06 -0.07 -0.04 1.67 1.58 3i7tA1 ARG 69 HD2 -0.01 -0.06 -0.16 -0.04 3.22 2.94 3i7tA1 ARG 69 HD3 -0.03 -0.03 -0.18 -0.04 3.22 2.94 3i7tA1 THR 70 H -0.09 0.73 0.32 -0.55 8.28 8.70 3i7tA1 THR 70 HA -0.03 0.31 0.90 -0.75 4.39 4.82 3i7tA1 THR 70 HB 0.05 -0.03 0.12 -0.04 4.32 4.42 3i7tA1 THR 70 HG23 -0.18 -0.00 -0.06 -0.04 1.22 0.95 3i7tA1 ARG 71 H -0.04 0.51 0.28 -0.55 8.46 8.65 3i7tA1 ARG 71 HA -0.16 0.06 0.82 -0.75 4.34 4.31 3i7tA1 ARG 71 HB2 -0.10 0.08 -0.16 -0.04 1.90 1.68 3i7tA1 ARG 71 HB3 -0.11 -0.08 0.05 -0.04 1.80 1.62 3i7tA1 ARG 71 HG2 -0.72 -0.03 -0.26 -0.04 1.67 0.62 3i7tA1 ARG 71 HG3 -0.26 -0.01 -0.02 -0.04 1.67 1.34 3i7tA1 ARG 71 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.08 3i7tA1 ARG 71 HD3 -0.05 -0.01 -0.11 -0.04 3.22 3.01 3i7tA1 ILE 72 H -0.25 0.60 0.30 -0.55 8.25 8.36 3i7tA1 ILE 72 HA -0.11 0.30 1.14 -0.75 4.18 4.75 3i7tA1 ILE 72 HB -0.10 -0.00 0.26 -0.04 1.89 2.01 3i7tA1 ILE 72 HG12 0.03 0.04 -0.12 -0.04 1.49 1.40 3i7tA1 ILE 72 HG13 -0.09 -0.06 -0.22 -0.04 1.21 0.80 3i7tA1 ILE 72 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3i7tA1 ILE 72 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.62 3i7tA1 TYR 73 H 0.01 0.71 0.39 -0.55 8.29 8.85 3i7tA1 TYR 73 HA 0.01 0.28 1.03 -0.75 4.56 5.13 3i7tA1 TYR 73 HB2 0.01 -0.11 0.11 -0.04 3.06 3.04 3i7tA1 TYR 73 HB3 0.01 0.03 -0.03 -0.04 2.98 2.95 3i7tA1 TYR 73 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 3i7tA1 TYR 73 HE2 0.00 0.00 -0.12 -0.04 6.85 6.70 3i7tA1 VAL 74 H 0.10 0.61 0.28 -0.55 8.24 8.68 3i7tA1 VAL 74 HA 0.08 0.32 1.06 -0.75 4.13 4.83 3i7tA1 VAL 74 HB 0.06 -0.11 -0.04 -0.04 2.12 1.99 3i7tA1 VAL 74 HG13 0.06 0.00 -0.21 -0.04 0.97 0.79 3i7tA1 VAL 74 HG23 0.07 -0.00 -0.28 -0.04 0.95 0.69 3i7tA1 THR 75 H 0.05 0.47 0.22 -0.55 8.28 8.47 3i7tA1 THR 75 HA 0.04 0.34 0.81 -0.75 4.39 4.82 3i7tA1 THR 75 HB 0.02 0.08 0.12 -0.04 4.32 4.50 3i7tA1 THR 75 HG23 0.02 0.02 -0.16 -0.04 1.22 1.06 3i7tA1 ASP 76 H 0.05 0.10 -0.13 -0.55 8.40 7.86 3i7tA1 ASP 76 HA 0.04 0.23 0.76 -0.75 4.63 4.90 3i7tA1 ASP 76 HB2 0.03 0.17 -0.08 -0.04 2.71 2.79 3i7tA1 ASP 76 HB3 0.03 -0.05 0.15 -0.04 2.70 2.80 3i7tA1 ILE 77 H 0.06 0.30 -0.02 -0.55 8.25 8.05 3i7tA1 ILE 77 HA 0.12 0.08 0.22 -0.75 4.18 3.86 3i7tA1 ILE 77 HB 0.05 0.02 -0.01 -0.04 1.89 1.91 3i7tA1 ILE 77 HG12 0.05 0.01 0.04 -0.04 1.49 1.55 3i7tA1 ILE 77 HG13 0.09 -0.03 -0.04 -0.04 1.21 1.18 3i7tA1 ILE 77 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 3i7tA1 ILE 77 HD13 -0.02 0.02 -0.10 -0.04 0.88 0.74 3i7tA1 SER 78 H 0.09 0.10 -0.38 -0.55 8.46 7.71 3i7tA1 SER 78 HA 0.21 0.14 0.55 -0.75 4.49 4.64 3i7tA1 SER 78 HB2 0.07 0.05 0.12 -0.04 3.95 4.15 3i7tA1 SER 78 HB3 0.07 0.01 0.07 -0.04 3.93 4.04 3i7tA1 ARG 79 H 0.08 0.49 -0.42 -0.55 8.46 8.06 3i7tA1 ARG 79 HA -0.07 0.18 0.81 -0.75 4.34 4.50 3i7tA1 ARG 79 HB2 0.03 0.17 0.14 -0.04 1.90 2.20 3i7tA1 ARG 79 HB3 -0.02 -0.14 0.21 -0.04 1.80 1.81 3i7tA1 ARG 79 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.60 3i7tA1 ARG 79 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.57 3i7tA1 ARG 79 HD2 -0.01 -0.10 0.06 -0.04 3.22 3.13 3i7tA1 ARG 79 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 3i7tA1 TRP 80 H 0.23 0.45 -0.45 -0.55 7.97 7.66 3i7tA1 TRP 80 HA -0.00 0.02 0.25 -0.75 4.62 4.13 3i7tA1 TRP 80 HB2 -0.02 -0.01 0.07 -0.04 3.23 3.22 3i7tA1 TRP 80 HB3 -0.01 0.19 0.15 -0.04 3.23 3.51 3i7tA1 TRP 80 HD1 -0.00 0.18 0.10 -0.04 7.22 7.46 3i7tA1 TRP 80 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 3i7tA1 TRP 80 HE3 -0.02 -0.07 -0.23 -0.04 7.59 7.23 3i7tA1 TRP 80 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.40 3i7tA1 TRP 80 HZ3 -0.01 0.02 -0.07 -0.04 7.13 7.04 3i7tA1 TRP 80 HH2 -0.00 0.04 -0.04 -0.04 7.19 7.15 3i7tA1 ARG 81 H -0.85 0.16 -0.35 -0.55 8.46 6.88 3i7tA1 ARG 81 HA -0.63 0.12 0.46 -0.75 4.34 3.54 3i7tA1 ARG 81 HB2 -0.76 0.02 0.06 -0.04 1.90 1.18 3i7tA1 ARG 81 HB3 -0.44 0.04 -0.08 -0.04 1.80 1.27 3i7tA1 ARG 81 HG2 -0.91 0.02 0.01 -0.04 1.67 0.75 3i7tA1 ARG 81 HG3 -2.56 0.00 -0.02 -0.04 1.67 -0.96 3i7tA1 ARG 81 HD2 -0.46 0.01 -0.00 -0.04 3.22 2.73 3i7tA1 ARG 81 HD3 -0.33 0.01 -0.02 -0.04 3.22 2.84 3i7tA1 GLU 82 H -0.19 0.22 -0.13 -0.55 8.60 7.95 3i7tA1 GLU 82 HA -0.08 0.09 0.45 -0.75 4.29 3.99 3i7tA1 GLU 82 HB2 -0.05 0.16 0.13 -0.04 2.09 2.28 3i7tA1 GLU 82 HB3 -0.03 -0.10 -0.04 -0.04 1.99 1.78 3i7tA1 GLU 82 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 3i7tA1 GLU 82 HG3 -0.09 0.03 0.06 -0.04 2.34 2.29 3i7tA1 VAL 83 H -0.00 0.27 -0.32 -0.55 8.24 7.64 3i7tA1 VAL 83 HA 0.05 0.05 0.41 -0.75 4.13 3.89 3i7tA1 VAL 83 HB 0.10 0.10 0.07 -0.04 2.12 2.35 3i7tA1 VAL 83 HG13 0.08 0.00 -0.15 -0.04 0.97 0.87 3i7tA1 VAL 83 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 3i7tA1 GLY 84 H 0.10 0.71 0.04 -0.55 8.43 8.74 3i7tA1 GLY 84 HA2 0.15 0.02 0.35 -0.51 4.01 4.02 3i7tA1 GLY 84 HA3 0.18 0.10 0.30 -0.51 4.01 4.07 3i7tA1 GLU 85 H 0.01 0.52 -0.29 -0.55 8.60 8.29 3i7tA1 GLU 85 HA 0.04 0.04 0.38 -0.75 4.29 4.00 3i7tA1 GLU 85 HB2 -0.01 0.09 0.10 -0.04 2.09 2.23 3i7tA1 GLU 85 HB3 -0.00 -0.03 -0.04 -0.04 1.99 1.88 3i7tA1 GLU 85 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 3i7tA1 GLU 85 HG3 -0.07 0.12 0.07 -0.04 2.34 2.43 3i7tA1 VAL 86 H 0.05 0.33 -0.23 -0.55 8.24 7.84 3i7tA1 VAL 86 HA 0.02 0.05 0.53 -0.75 4.13 3.98 3i7tA1 VAL 86 HB 0.07 0.13 0.12 -0.04 2.12 2.39 3i7tA1 VAL 86 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 3i7tA1 VAL 86 HG23 0.02 0.04 0.09 -0.04 0.95 1.06 3i7tA1 HIS 87 H 0.20 0.48 -0.11 -0.55 8.41 8.43 3i7tA1 HIS 87 HA 0.18 0.04 0.40 -0.75 4.63 4.49 3i7tA1 HIS 87 HB2 0.12 -0.01 0.02 -0.04 3.26 3.34 3i7tA1 HIS 87 HB3 0.12 0.09 0.08 -0.04 3.20 3.44 3i7tA1 HIS 87 HD2 0.12 -0.03 -0.07 -0.04 6.97 6.95 3i7tA1 HIS 87 HE1 -0.12 0.14 -0.16 -0.04 7.75 7.56 3i7tA1 ALA 88 H 0.18 0.59 -0.25 -0.55 8.40 8.37 3i7tA1 ALA 88 HA 0.17 0.05 0.28 -0.75 4.34 4.08 3i7tA1 ALA 88 HB3 0.10 0.02 0.05 -0.04 1.41 1.55 3i7tA1 GLN 89 H 0.04 0.49 -0.11 -0.55 8.47 8.34 3i7tA1 GLN 89 HA -0.01 0.02 0.49 -0.75 4.36 4.11 3i7tA1 GLN 89 HB2 0.00 0.11 0.18 -0.04 2.15 2.40 3i7tA1 GLN 89 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 3i7tA1 GLN 89 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.31 3i7tA1 GLN 89 HG3 -0.03 0.00 0.08 -0.04 2.39 2.40 3i7tA1 GLN 89 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.91 3i7tA1 GLN 89 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 3i7tA1 ALA 90 H -0.08 0.36 -0.40 -0.55 8.40 7.74 3i7tA1 ALA 90 HA -0.26 0.05 0.61 -0.75 4.34 3.98 3i7tA1 ALA 90 HB3 -0.49 -0.00 0.08 -0.04 1.41 0.96 3i7tA1 PHE 91 H -0.02 0.44 -0.07 -0.55 8.34 8.14 3i7tA1 PHE 91 HA -0.06 0.15 0.96 -0.75 4.62 4.93 3i7tA1 PHE 91 HB2 -0.26 0.14 0.03 -0.04 3.15 3.01 3i7tA1 PHE 91 HB3 -0.06 -0.12 0.17 -0.04 3.06 3.01 3i7tA1 PHE 91 HD2 -0.54 0.01 -0.01 -0.04 7.28 6.69 3i7tA1 PHE 91 HE2 -0.12 0.05 -0.01 -0.04 7.38 7.26 3i7tA1 PHE 91 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 3i7tA1 GLY 92 H 0.04 0.39 -0.07 -0.55 8.43 8.24 3i7tA1 GLY 92 HA2 0.09 0.01 0.37 -0.51 4.01 3.96 3i7tA1 GLY 92 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 3i7tA1 LYS 93 H 0.04 0.03 -0.20 -0.55 8.42 7.74 3i7tA1 LYS 93 HA 0.04 0.15 0.68 -0.75 4.32 4.43 3i7tA1 LYS 93 HB2 0.03 -0.01 0.02 -0.04 1.87 1.86 3i7tA1 LYS 93 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 3i7tA1 LYS 93 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 3i7tA1 LYS 93 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 3i7tA1 LYS 93 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 3i7tA1 LYS 93 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.62 3i7tA1 LYS 93 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3i7tA1 LYS 93 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 3i7tA1 ILE 94 H 0.10 -0.07 -0.14 -0.55 8.25 7.59 3i7tA1 ILE 94 HA 0.07 0.06 0.33 -0.75 4.18 3.88 3i7tA1 ILE 94 HB 0.35 -0.07 0.11 -0.04 1.89 2.23 3i7tA1 ILE 94 HG12 0.09 0.00 0.02 -0.04 1.49 1.55 3i7tA1 ILE 94 HG13 0.07 -0.14 0.02 -0.04 1.21 1.11 3i7tA1 ILE 94 HG23 0.16 0.07 -0.12 -0.04 0.93 0.99 3i7tA1 ILE 94 HD13 0.03 0.03 -0.11 -0.04 0.88 0.80 3i7tA1 ARG 95 H 0.16 0.29 0.02 -0.55 8.46 8.38 3i7tA1 ARG 95 HA 0.08 -0.01 0.30 -0.75 4.34 3.96 3i7tA1 ARG 95 HB2 0.04 0.15 -0.58 -0.04 1.90 1.47 3i7tA1 ARG 95 HB3 0.03 -0.08 0.15 -0.04 1.80 1.85 3i7tA1 ARG 95 HG2 0.05 -0.13 -0.03 -0.04 1.67 1.53 3i7tA1 ARG 95 HG3 0.08 0.13 -0.09 -0.04 1.67 1.75 3i7tA1 ARG 95 HD2 0.05 0.31 -0.00 -0.04 3.22 3.54 3i7tA1 ARG 95 HD3 0.04 0.10 -0.19 -0.04 3.22 3.13 3i7tA1 PRO 96 HA -0.06 0.15 0.53 -0.51 4.44 4.55 3i7tA1 PRO 96 HB2 -0.18 -0.03 -0.47 -0.04 2.28 1.56 3i7tA1 PRO 96 HB3 -0.21 0.21 -0.38 -0.04 2.02 1.60 3i7tA1 PRO 96 HG2 -0.29 -0.02 -0.25 -0.04 2.03 1.43 3i7tA1 PRO 96 HG3 -1.20 -0.03 -0.14 -0.04 2.03 0.61 3i7tA1 PRO 96 HD2 -0.09 0.02 0.10 -0.04 3.68 3.67 3i7tA1 PRO 96 HD3 -0.17 0.04 0.00 -0.04 3.65 3.48 3i7tA1 VAL 97 H -0.05 0.49 0.30 -0.55 8.24 8.42 3i7tA1 VAL 97 HA -0.04 0.09 0.74 -0.75 4.13 4.15 3i7tA1 VAL 97 HB -0.05 -0.03 0.17 -0.04 2.12 2.18 3i7tA1 VAL 97 HG13 -0.03 0.03 0.13 -0.04 0.97 1.05 3i7tA1 VAL 97 HG23 -0.05 0.03 0.05 -0.04 0.95 0.94 3i7tA1 THR 98 H -0.08 0.18 0.19 -0.55 8.28 8.03 3i7tA1 THR 98 HA -0.09 0.44 0.71 -0.75 4.39 4.70 3i7tA1 THR 98 HB -0.18 -0.06 -0.25 -0.04 4.32 3.79 3i7tA1 THR 98 HG23 -0.21 -0.05 -0.09 -0.04 1.22 0.84 3i7tA1 SER 99 H -0.13 0.32 0.28 -0.55 8.46 8.38 3i7tA1 SER 99 HA -0.11 0.13 0.56 -0.75 4.49 4.32 3i7tA1 SER 99 HB2 -0.13 -0.07 0.03 -0.04 3.95 3.74 3i7tA1 SER 99 HB3 -0.10 -0.00 0.07 -0.04 3.93 3.86 3i7tA1 MET 100 H -0.11 0.27 0.14 -0.55 8.47 8.22 3i7tA1 MET 100 HA -0.12 0.37 0.93 -0.75 4.52 4.95 3i7tA1 MET 100 HB2 -0.08 0.01 -0.09 -0.04 2.15 1.95 3i7tA1 MET 100 HB3 -0.08 -0.02 0.12 -0.04 2.03 2.01 3i7tA1 MET 100 HG2 0.00 -0.01 -0.20 -0.04 2.63 2.38 3i7tA1 MET 100 HG3 -0.01 0.01 -0.03 -0.04 2.56 2.50 3i7tA1 MET 100 HE3 0.10 0.03 -0.04 -0.04 2.10 2.15 3i7tA1 VAL 101 H -0.08 0.59 0.34 -0.55 8.24 8.54 3i7tA1 VAL 101 HA -0.02 0.20 1.03 -0.75 4.13 4.59 3i7tA1 VAL 101 HB 0.03 0.06 0.05 -0.04 2.12 2.22 3i7tA1 VAL 101 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.74 3i7tA1 VAL 101 HG23 0.09 -0.00 -0.13 -0.04 0.95 0.86 3i7tA1 GLU 102 H 0.03 0.15 0.17 -0.55 8.60 8.40 3i7tA1 GLU 102 HA 0.06 0.30 0.84 -0.75 4.29 4.74 3i7tA1 GLU 102 HB2 0.04 -0.15 0.06 -0.04 2.09 2.00 3i7tA1 GLU 102 HB3 0.03 0.02 0.11 -0.04 1.99 2.10 3i7tA1 GLU 102 HG2 0.04 0.21 -0.17 -0.04 2.34 2.37 3i7tA1 GLU 102 HG3 0.05 -0.04 -0.32 -0.04 2.34 1.99 3i7tA1 VAL 103 H 0.07 0.55 0.25 -0.55 8.24 8.56 3i7tA1 VAL 103 HA 0.03 0.18 0.90 -0.75 4.13 4.50 3i7tA1 VAL 103 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 3i7tA1 VAL 103 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 3i7tA1 VAL 103 HG23 0.03 -0.00 -0.31 -0.04 0.95 0.63 3i7tA1 THR 104 H 0.00 0.12 0.12 -0.55 8.28 7.98 3i7tA1 THR 104 HA 0.01 0.11 0.48 -0.75 4.39 4.24 3i7tA1 THR 104 HB 0.00 0.02 0.03 -0.04 4.32 4.33 3i7tA1 THR 104 HG23 0.01 0.00 0.04 -0.04 1.22 1.22 3i7tA1 ALA 105 H -0.01 0.13 -0.07 -0.55 8.40 7.91 3i7tA1 ALA 105 HA -0.00 0.14 0.58 -0.75 4.34 4.30 3i7tA1 ALA 105 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.29 3i7tA1 LEU 106 H -0.01 0.23 0.02 -0.55 8.37 8.05 3i7tA1 LEU 106 HA -0.05 0.18 0.65 -0.75 4.35 4.38 3i7tA1 LEU 106 HB2 -0.02 0.14 -0.03 -0.04 1.64 1.69 3i7tA1 LEU 106 HB3 -0.03 -0.14 0.04 -0.04 1.64 1.47 3i7tA1 LEU 106 HG 0.01 -0.01 -0.40 -0.04 1.64 1.20 3i7tA1 LEU 106 HD13 0.03 0.08 -0.61 -0.04 0.93 0.39 3i7tA1 LEU 106 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.68 3i7tA1 ILE 107 H -0.07 0.11 0.04 -0.55 8.25 7.78 3i7tA1 ILE 107 HA -0.04 0.10 0.14 -0.75 4.18 3.63 3i7tA1 ILE 107 HB -0.12 0.01 0.07 -0.04 1.89 1.81 3i7tA1 ILE 107 HG12 -0.47 -0.04 -0.03 -0.04 1.49 0.91 3i7tA1 ILE 107 HG13 -0.11 0.03 0.04 -0.04 1.21 1.13 3i7tA1 ILE 107 HG23 -0.23 -0.01 -0.08 -0.04 0.93 0.57 3i7tA1 ILE 107 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 3i7tA1 ALA 108 H -0.06 0.08 -0.32 -0.55 8.40 7.56 3i7tA1 ALA 108 HA -0.03 0.26 0.75 -0.75 4.34 4.56 3i7tA1 ALA 108 HB3 -0.05 -0.00 -0.03 -0.04 1.41 1.29 3i7tA1 PRO 109 HA -0.01 0.14 0.25 -0.51 4.44 4.31 3i7tA1 PRO 109 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 3i7tA1 PRO 109 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3i7tA1 PRO 109 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 3i7tA1 PRO 109 HG3 -0.01 0.08 0.08 -0.04 2.03 2.15 3i7tA1 PRO 109 HD2 -0.02 0.05 0.15 -0.04 3.68 3.83 3i7tA1 PRO 109 HD3 -0.02 0.20 0.24 -0.04 3.65 4.03 3i7tA1 GLY 110 H -0.01 0.06 -0.25 -0.55 8.43 7.68 3i7tA1 GLY 110 HA2 -0.00 0.15 0.55 -0.51 4.01 4.19 3i7tA1 GLY 110 HA3 -0.01 -0.01 0.27 -0.51 4.01 3.75 3i7tA1 LEU 111 H -0.01 0.37 -0.37 -0.55 8.37 7.80 3i7tA1 LEU 111 HA -0.00 0.10 0.59 -0.75 4.35 4.29 3i7tA1 LEU 111 HB2 -0.02 0.06 0.09 -0.04 1.64 1.72 3i7tA1 LEU 111 HB3 -0.01 -0.01 0.00 -0.04 1.64 1.58 3i7tA1 LEU 111 HG -0.03 -0.09 -0.10 -0.04 1.64 1.38 3i7tA1 LEU 111 HD13 -0.07 -0.04 -0.04 -0.04 0.93 0.74 3i7tA1 LEU 111 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 3i7tA1 LEU 112 H 0.02 0.13 0.19 -0.55 8.37 8.15 3i7tA1 LEU 112 HA 0.02 0.21 0.59 -0.75 4.35 4.42 3i7tA1 LEU 112 HB2 0.02 -0.02 -0.02 -0.04 1.64 1.59 3i7tA1 LEU 112 HB3 0.02 -0.11 0.08 -0.04 1.64 1.59 3i7tA1 LEU 112 HG 0.01 0.25 -0.15 -0.04 1.64 1.71 3i7tA1 LEU 112 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 3i7tA1 LEU 112 HD23 0.01 0.03 -0.19 -0.04 0.89 0.70 3i7tA1 VAL 113 H 0.03 0.15 0.08 -0.55 8.24 7.95 3i7tA1 VAL 113 HA 0.07 0.37 0.90 -0.75 4.13 4.72 3i7tA1 VAL 113 HB 0.05 -0.01 -0.16 -0.04 2.12 1.96 3i7tA1 VAL 113 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 3i7tA1 VAL 113 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 3i7tA1 GLU 114 H 0.14 0.69 0.36 -0.55 8.60 9.24 3i7tA1 GLU 114 HA 0.09 0.31 0.69 -0.75 4.29 4.62 3i7tA1 GLU 114 HB2 0.07 -0.05 -0.11 -0.04 2.09 1.95 3i7tA1 GLU 114 HB3 0.22 -0.03 0.05 -0.04 1.99 2.18 3i7tA1 GLU 114 HG2 0.20 -0.00 -0.25 -0.04 2.34 2.24 3i7tA1 GLU 114 HG3 0.09 0.03 -0.29 -0.04 2.34 2.14 3i7tA1 ILE 115 H 0.10 0.67 0.36 -0.55 8.25 8.84 3i7tA1 ILE 115 HA 0.06 0.34 1.27 -0.75 4.18 5.09 3i7tA1 ILE 115 HB 0.10 0.02 0.07 -0.04 1.89 2.04 3i7tA1 ILE 115 HG12 0.07 0.02 -0.16 -0.04 1.49 1.38 3i7tA1 ILE 115 HG13 0.09 -0.12 -0.36 -0.04 1.21 0.77 3i7tA1 ILE 115 HG23 0.11 0.02 -0.08 -0.04 0.93 0.93 3i7tA1 ILE 115 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.87 3i7tA1 GLU 116 H 0.03 0.55 0.40 -0.55 8.60 9.03 3i7tA1 GLU 116 HA 0.08 0.35 0.83 -0.75 4.29 4.79 3i7tA1 GLU 116 HB2 0.04 -0.08 0.04 -0.04 2.09 2.05 3i7tA1 GLU 116 HB3 0.06 0.12 0.02 -0.04 1.99 2.16 3i7tA1 GLU 116 HG2 0.12 0.01 -0.08 -0.04 2.34 2.35 3i7tA1 GLU 116 HG3 0.22 -0.11 -0.11 -0.04 2.34 2.30 3i7tA1 ALA 117 H 0.06 0.43 0.23 -0.55 8.40 8.58 3i7tA1 ALA 117 HA 0.01 0.30 0.90 -0.75 4.34 4.80 3i7tA1 ALA 117 HB3 0.07 0.00 -0.03 -0.04 1.41 1.40 3i7tA1 ASP 118 H 0.01 0.68 0.41 -0.55 8.40 8.95 3i7tA1 ASP 118 HA 0.04 0.22 1.03 -0.75 4.63 5.16 3i7tA1 ASP 118 HB2 0.02 -0.08 0.16 -0.04 2.71 2.76 3i7tA1 ASP 118 HB3 0.04 0.07 0.09 -0.04 2.70 2.85 3i7tA1 ALA 119 H 0.05 0.78 0.41 -0.55 8.40 9.09 3i7tA1 ALA 119 HA 0.07 0.11 1.02 -0.75 4.34 4.78 3i7tA1 ALA 119 HB3 0.05 -0.00 -0.18 -0.04 1.41 1.24 3i7tA1 TYR 120 H 0.15 0.74 0.28 -0.55 8.29 8.91 3i7tA1 TYR 120 HA 0.01 0.17 0.90 -0.75 4.56 4.89 3i7tA1 TYR 120 HB2 0.01 -0.06 -0.07 -0.04 3.06 2.90 3i7tA1 TYR 120 HB3 0.01 0.05 0.15 -0.04 2.98 3.14 3i7tA1 TYR 120 HD2 0.01 0.01 -0.15 -0.04 7.15 6.97 3i7tA1 TYR 120 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 3i7tA1 VAL 121 H -0.33 1.19 0.26 -0.55 8.24 8.82 3i7tA1 VAL 121 HA -0.17 -0.03 0.26 -0.75 4.13 3.44 3i7tA1 VAL 121 HB 0.10 0.40 0.65 -0.04 2.12 3.22 3i7tA1 VAL 121 HG13 0.02 -0.02 0.07 -0.04 0.97 1.01 3i7tA1 VAL 121 HG23 0.31 -0.05 -0.23 -0.04 0.95 0.94